Search results for: Density Functional Theory

Authors: Asadollah Boshra, Ahmad Seif, Mehran Aghaei

Abstract:

A model of (4, 4) single-walled boron-nitride nanotube as a representative of armchair boron-nitride nanotubes studied. At first the structure optimization performed and then Nuclear Magnetic Resonance parameters (NMR) by Density Functional Theory (DFT) method at 11B and 15N nuclei calculated. Resulted parameters evaluation presents electrostatic environment heterogeneity along the nanotube and especially at the ends but the nuclei in a layer feel the same electrostatic environment. All of calculations carried out using Gaussian 98 Software package.

Keywords: Boron-nitride nanotube, Density Functional Theory, Nuclear Magnetic Resonance (NMR).

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Authors: Abdusalam Gsiea, Ramadan Al-habashi, Mohamed Atumi, Khaled Atmimi

Abstract:

We present a theoretical investigation on the structural, electronic properties and vibrational mode of nitrogen impurities in ZnO. The atomic structures, formation and transition energies and vibrational modes of (NO3)i interstitial or NO4 substituting on an oxygen site ZnO were computed using ab initio total energy methods. Based on Local density functional theory, our calculations are in agreement with one interpretation of bound-excition photoluminescence for N-doped ZnO. First-principles calculations show that (NO3)i defects interstitial or NO4 substituting on an Oxygen site in ZnO are important suitable impurity for p-type doping in ZnO. However, many experimental efforts have not resulted in reproducible p-type material with N2 and N2O doping. by means of first-principle pseudo-potential calculation we find that the use of NO or NO2 with O gas might help the experimental research to resolve the challenge of achieving p-type ZnO.

Keywords: Density functional theory, nitrogen, p-type, ZnO.

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Authors: Morteza Farahani, Ahmad Seif, Asadallah Boshra, Hossein Aghaie

Abstract:

Density functional theory (DFT) calculations were performed to calculate aluminum-27, boron-11, and nitrogen-14 quadrupole coupling constant (CQ) in the representative considered model of (6, 0) boron nitride-aluminum nitride nanotube junction (BN-AlNNT) for the first time. To this aim, 1.3 nm length of BNAlN consisting of 18 Al, 18 B, and 36 N atoms was selected where the end atoms capped by hydrogen atoms. The calculated CQ values for optimized BN-AlNNT system reveal different electrostatic environment in the mentioned system. The calculations were performed using the Gaussian 98 package of program.

Keywords: Nanotube Junction, Density functional, Nuclear Quadrupole Resonance.

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Authors: Setareh Shekarsaraei, Marjan Moridi, Nasser L. Hadipour

Abstract:

In this study, nuclear magnetic resonance spectroscopy and nuclear quadrupole resonance spectroscopy parameters of 14N (Nitrogen in imidazole ring) in N–H…O hydrogen bonding for Histidine hydrochloride monohydrate were calculated via density functional theory. We considered a five-molecule model system of Histidine hydrochloride monohydrate. Also we examined the trends of environmental effect on hydrogen bonds as well as cooperativity. The functional used in this research is M06-2X which is a good functional and the obtained results has shown good agreement with experimental data. This functional was applied to calculate the NMR and NQR parameters. Some correlations among NBO parameters, NMR and NQR parameters have been studied which have shown the existence of strong correlations among them. Furthermore, the geometry optimization has been performed using M062X/6-31++G(d,p) method. In addition, in order to study cooperativity and changes in structural parameters, along with increase in cluster size, natural bond orbitals have been employed.

Keywords: Hydrogen bonding, Density Functional Theory (DFT), Natural bond Orbitals (NBO), cooperativity effects.

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Authors: Ahmad Seif, Karim Zare, Asadallah Boshra, Mehran Aghaie

Abstract:

Density functional theory (DFT) calculations were performed to compute nitrogen-14 and boron-11 nuclear quadrupole resonance (NQR) spectroscopy parameters in the representative model of armchair boron nitride nanotube (BNNT) for the first time. The considered model consisting of 1 nm length of H-capped (5, 5) single-wall BNNT were first allowed to fully relax and then the NQR calculations were carried out on the geometrically optimized model. The evaluated nuclear quadrupole coupling constants and asymmetry parameters for the mentioned nuclei reveal that the model can be divided into seven layers of nuclei with an equivalent electrostatic environment where those nuclei at the ends of tubes have a very strong electrostatic environment compared to the other nuclei along the length of tubes. The calculations were performed via Gaussian 98 package of program.

Keywords: Armchair Nanotube, Density Functional Theory, Nuclear Quadrupole Resonance.

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Authors: Sanwu Wang, Hongli Dang, Wenhua Xue, Darwin Shields, Xin Liu, Friederike C. Jentoft, Daniel E. Resasco

Abstract:

The bonding configuration and the heat of adsorption of a furfural molecule on the Pd(111) surface were determined by ab initio density-functional-theory calculations. The dynamics of pure liquid water, the liquid-solid interface formed by liquid water and the Pd(111) surface, as well as furfural at the water-Pd interface, were investigated by ab initio molecular dynamics simulations at finite temperatures. Calculations and simulations suggest that the bonding configurations at the water-Pd interface promote decarbonylation of furfural.

Keywords: Ab initio molecular dynamics simulations, bio-fuels, density functional theory, liquid-solid interfaces.

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Authors: T. Zergoug, S.H. Abaidia, A. Nedjar, M. Y. Mokeddem

Abstract:

Physical properties of uranium dinitride (UN2) were investigated in detail using first principle calculations based on density functional theory (DFT). To study the strong correlation effects due to 5f uranium valence electrons, the on-site coulomb interaction correction U via the Hubbard-like term (DFT+U) was employed. The UN2 structural, mechanical and thermodynamic properties were calculated within DFT and Various U of DFT+U approach. The Perdew–Burke–Ernzerhof (PBE.5.2) version of the generalized gradient approximation (GGA) is used to describe the exchange-correlation with the projector-augmented wave (PAW) pseudo potentials. A comparative study shows that results are improved by using the Hubbard formalism for a certain U value correction like the structural parameter. For some physical properties the variation versus Hubbard-U is strong like Young modulus but for others it is weakly noticeable such as bulk modulus. We noticed also that from U=7.5 eV, elastic results don’t agree with the cubic cell because of the C44 values which turn out to be negative.

Keywords: Ab initio, bulk modulus, DFT, DFT + U.

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Authors: Bakhtiar Ul Haq, R. Ahmed, A. Shaari, Mazmira Binti Mohamed, Nisar Ali

Abstract:

The capability of exploiting the electronic charge and spin properties simultaneously in a single material has made diluted magnetic semiconductors (DMS) remarkable in the field of spintronics. We report the designing of DMS based on zinc-blend ZnO doped with Cr impurity. The full potential linearized augmented plane wave plus local orbital FP-L(APW+lo) method in density functional theory (DFT) has been adapted to carry out these investigations. For treatment of exchange and correlation energy, generalized gradient approximations have been used. Introducing Cr atoms in the matrix of ZnO has induced strong magnetic moment with ferromagnetic ordering at stable ground state. Cr:ZnO was found to favor the short range magnetic interaction that reflect tendency of Cr clustering. The electronic structure of ZnO is strongly influenced in the presence of Cr impurity atoms where impurity bands appear in the band gap.

Keywords: ZnO, Density functional theory, Diluted magnetic semiconductors, Ferromagnetic materials, FP-L(APW+lo).

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Authors: Hans H. Diel

Abstract:

In this paper a functional interpretation of quantum theory (QT) with emphasis on quantum field theory (QFT) is proposed. Besides the usual statements on relations between a functions initial state and final state, a functional interpretation also contains a description of the dynamic evolution of the function. That is, it describes how things function. The proposed functional interpretation of QT/QFT has been developed in the context of the author-s work towards a computer model of QT with the goal of supporting the largest possible scope of QT concepts. In the course of this work, the author encountered a number of problems inherent in the translation of quantum physics into a computer program. He came to the conclusion that the goal of supporting the major QT concepts can only be satisfied, if the present model of QT is supplemented by a "functional interpretation" of QT/QFT. The paper describes a proposal for that

Keywords: Computability, Foundation of Quantum Mechanics, Measurement Problem, Models of Physics.

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Authors: Sanaz Gharehzadeh Shirazi, Subira Gharehzadeh Shirazi, Fariba Jafari

Abstract:

The present article comprises a theoretical study of structures Performat radical (HCO3) with H2O molecule. We make use of ab initio quantum chemical methods. Unrestricted Hartee-Fock (UHF) with the basis set6-311+g(2df,2p) and density functional theory (B3LYP) with the basis set 6-311+g(2df,2p) and also we done atoms in molecules (AIM) theory for them. We have found four stable geometries the PerformatRadical(HCO3) with H2O.

Keywords: Hydrogen binding, Performat Radical, Water, Gaussian, Atoms in molecules (AIM) theory

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Authors: Debesh R. Roy

Abstract:

The fundamental issue in understanding the origin and growth mechanism of nanomaterials, from a fundamental unit is a big challenging problem to the scientists. Recently, an immense attention is generated to the researchers for prediction of exceptionally stable atomic cluster units as the building units for future smart materials. The present study is a systematic investigation on the stability and electronic properties of a series of bimetallic (semiconductor-alkaline earth) clusters, viz., BxMg3 (x=1-5) is performed, in search for exceptional and/ or unusual stable motifs. A very popular hybrid exchange-correlation functional, B3LYP along with a higher basis set, viz., 6-31+G[d,p] is employed for this purpose under the density functional formalism. The magic stability among the concerned clusters is explained using the jellium model. It is evident from the present study that the magic stability of B4Mg3 cluster arises due to the jellium shell closure.

Keywords: Atomic Clusters, Density Functional Theory, Jellium Model, Magic Clusters, Smart Nanomaterials.

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Authors: M. Babaeipour, M. Vejdanihemmat

Abstract:

Optical properties of bulk and thin film of 1H-CaAlSi for two directions (1,0,0) and (0,0,1) were studied. The calculations are carried out by Density Functional Theory (DFT) method using full potential. GGA approximation was used to calculate exchange-correlation energy. The calculations are performed by WIEN2k package. The results showed that the absorption edge is shifted backward 0.82eV in the thin film than the bulk for both directions. The static values of the real part of dielectric function for four cases were obtained. The static values of the refractive index for four cases are calculated too. The reflectivity graphs have shown an intensive difference between the reflectivity of the thin film and the bulk in the ultraviolet region.

Keywords: 1H-CaAlSi, absorption, bulk, optical, thin film.

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Authors: Leyla Safaie Kouchaksaraie

Abstract:

In this project electrical and optical properties of BaZrO3 have been accomplished through the full-potential linear augmented plane wave (FP-LAPW) by applying Wein2k software. In this study band structure, density of state, gap energy, refractive index and optical conduction have been studied. The results of calculations show that BaZrO3 is an insulator with an indirect gap in which 3.2 ev and studied refractive index equal 2.07. These results are in accordance with the ones obtained in experimental researches.

Keywords: Density Functional Theory (DFT), Full PotentialLinearized Augmented Plane Wave (Fp-LAPW), GeneralizedGradient Approximation (GGA), Linearized Augmented Plane Wave(LAPW), Local Density Approximation (LDA)

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Authors: S. Jungsuttiwong, R. Tarsang, S. Pansay, T. Yakhantip, V. Promarak, T. Sudyoadsuk, T. Kaewin, S. Saengsuwan, S. Namuangrak

Abstract:

In this paper, four carbazole-based D-D-π-A organic dyes code as CCT2A, CCT3A, CCT1PA and CCT2PA were reported. A series of these organic dyes containing identical donor and acceptor group but different π-system. The effect of replacing of thiophene by phenyl thiophene as π-system on the physical properties has been focused. The structural, energetic properties and absorption spectra were theoretically investigated by means of Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT). The results show that nonplanar conformation due to steric hindrance in donor part (cabazolecarbazole unit) of dye molecule can prevent unfavorable dye aggregation. By means of the TD-DFT method, the absorption spectra were calculated by B3LYP and BHandHLYP to study the affect of hybrid functional on the excitation energy (Eg). The results revealed the increasing of thiophene units not only resulted in decreasing of Eg, but also found the shifting of absorption spectra to higher wavelength. TD-DFT/BHandHLYP calculated results are more strongly agreed with the experimental data than B3LYP functions. Furthermore, the adsorptions of CCT2A and CCT3A on the TiO2 anatase (101) surface were carried out by mean of the chemical periodic calculation. The result exhibit the strong adsorption energy. The calculated results provide our new organic dyes can be effectively used as dye for Dye Sensitized Solar Cell (DSC).

Keywords: Dye-Sensitized Solar cell, Carbarzole, TD-DFT, D-D-π-A organic dye

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Authors: Yanling Zhu

Abstract:

In this paper, a higher order nonlinear neutral functional differential equation with distributed delay is studied by using the continuation theorem of coincidence degree theory. Some new results on the existence of periodic solutions are obtained.

Keywords: Neutral functional differential equation, higher order, periodic solution, coincidence degree theory.

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Authors: Z. Haddad, C. Abid, O. Rahli, O. Margeat, W. Dachraoui, A. Mataoui

Abstract:

The present study aims to measure the volumetric mass density of NiPd-heptane nanofluids synthesized using a one step method known as thermal decomposition of metal-surfactant complexes. The particle concentration is up to 7.55g/l and the temperature range of the experiment is from 20°C to 50°C. The measured values were compared with the mixture theory and good agreement between the theoretical equation and measurement were obtained. Moreover, the available nanofluids volumetric mass density data in the literature is reviewed.

Keywords: NiPd nanoparticles, nanofluids, volumetric mass density, stability.

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Authors: Zeinab Jokar, Mohammad Reza Moslemi

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In this work, we study the behavior of introducing atomic size vacancy in a graphene nanoribbon superlattice. Our investigations are based on the density functional theory (DFT) with the Local Density Approximation in Atomistix Toolkit (ATK). We show that, in addition to its shape, the position of vacancy has a major impact on the electrical properties of a graphene nanoribbon superlattice. We show that the band gap of an armchair graphene nanoribbon may be tuned by introducing an appropriate periodic pattern of vacancies. The band gap changes in a zig-zag manner similar to the variation of band gap of a graphene nanoribbon by changing its width.

Keywords: Antidot, Atomistix ToolKit, Superlattice, Vacancy.

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Authors: Pankaj, Sonia R. Bansal

Abstract:

Creep stresses and strain rates have been obtained for a thin rotating disc having variable density with inclusion by using Seth-s transition theory. The density of the disc is assumed to vary radially, i.e. ( ) 0 ¤ü ¤ü r/b m - = ; ¤ü 0 and m being real positive constants. It has been observed that a disc, whose density increases radially, rotates at higher angular speed, thus decreasing the possibility of a fracture at the bore, whereas for a disc whose density decreases radially, the possibility of a fracture at the bore increases.

Keywords: Elastic-Plastic, Inclusion, Rotating disc, Stress, Strain rates, Transition, variable density.

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Authors: Nnamdi N. Omehe, Chibuzo Emeruwa

Abstract:

ZnIn2Se4 and ZnIn2Te4 are vacancy defect materials whose properties have been investigated using Density Functional Theory (DFT) framework. The pseudopotential method in conjunction with the LDA+U technique and the Projector Augmented Wave (PAW) was used to calculate the electronic band structure, total density of state, and the partial density of state; while the norm-conserving pseudopotential was used to calculate the dielectric response function with scissors shift. Both ZnIn2Se4 and ZnIn2Te4 were predicted to be semiconductors with energy band gap of 1.66 eV and 1.33 eV respectively, and they both have direct energy band gap at the gamma point of high symmetry. The topmost valence subband for ZnIn2Se4 and ZnIn2Te4 has an energy width of 5.7 eV and 6.0 eV respectively. The calculations of partial density of state (PDOS) show that for ZnIn2Se4, the top of the valence band is dominated by Se-4p orbital, while the bottom of the conduction band is composed of In-5p, In-5s, and Zn-4s states. PDOS for ZnIn2Te4, shows that the top of the valence band is mostly of Te-5p states, while its conduction band bottom is composed mainly of Zn-4s, Te-5p, Te-5s, and In-5s states. Dielectric response function calculation yielded (0) of 11.9 and 36 for ZnIn2Se4 and ZnIn2Te4 respectively.

Keywords: Optoelectronic, Dielectric Response Function, LDA+U, band structure calculation.

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Authors: Gesine Hellwig

Abstract:

Functional imaging procedures for the non-invasive assessment of tissue microcirculation are highly requested, but require a mathematical approach describing the trans- and intercapillary passage of tracer particles. Up to now, two theoretical, for the moment different concepts have been established for tracer kinetic modeling of contrast agent transport in tissues: pharmacokinetic compartment models, which are usually written as coupled differential equations, and the indicator dilution theory, which can be generalized in accordance with the theory of lineartime- invariant (LTI) systems by using a convolution approach. Based on mathematical considerations, it can be shown that also in the case of an open two-compartment model well-known from functional imaging, the concentration-time course in tissue is given by a convolution, which allows a separation of the arterial input function from a system function being the impulse response function, summarizing the available information on tissue microcirculation. Due to this reason, it is possible to integrate the open two-compartment model into the system-theoretic concept of indicator dilution theory (IDT) and thus results known from IDT remain valid for the compartment approach. According to the long number of applications of compartmental analysis, even for a more general context similar solutions of the so-called forward problem can already be found in the extensively available appropriate literature of the seventies and early eighties. Nevertheless, to this day, within the field of biomedical imaging – not from the mathematical point of view – there seems to be a trench between both approaches, which the author would like to get over by exemplary analysis of the well-known model.

Keywords: Functional imaging, Tracer kinetic modeling, LTIsystem, Indicator dilution theory / convolution approach, Two-Compartment model.

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Authors: S. M. Lee, J. H. Park, H. Y. Jung

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This paper presents a method for functional projective H∞ synchronization problem of chaotic systems with external disturbance. Based on Lyapunov theory and linear matrix inequality (LMI) formulation, the novel feedback controller is established to not only guarantee stable synchronization of both drive and response systems but also reduce the effect of external disturbance to an H∞ norm constraint.

Keywords: Chaotic systems, functional projective H∞ synchronization, LMI.

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Authors: L. Bikulciene, E. Venskaityte, G. Jarusevicius

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Nonstationary and nonlinear signals generated by living complex systems defy traditional mechanistic approaches, which are based on homeostasis. Previous our studies have shown that the evaluation of the interactions of physiological signals by using special analysis methods is suitable for observation of physiological processes. It is demonstrated the possibility of using deep physiological model, based on the interpretation of the changes of the human body’s functional states combined with an application of the analytical method based on matrix theory for the physiological signals analysis, which was applied on high risk cardiac patients. It is shown that evaluation of cardiac signals interactions show peculiar for each individual functional changes at the onset of hemodynamic restoration procedure. Therefore, we suggest that the alterations of functional state of the body, after patients overcome surgery can be complemented by the data received from the suggested approach of the evaluation of functional variables’ interactions.

Keywords: Cardiac diseases, Complex systems theory, ECG analysis, matrix analysis.

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Authors: Chia-Feng Lu, Yuh-Jen Wang, Yu-Te Wu, Sui-Hing Yan

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This study aimed at investigating whether the functional brain networks constructed using the initial EEG (obtained when patients first visited hospital) can be correlated with the progression of cognitive decline calculated as the changes of mini-mental state examination (MMSE) scores between the latest and initial examinations. We integrated the time–frequency cross mutual information (TFCMI) method to estimate the EEG functional connectivity between cortical regions, and the network analysis based on graph theory to investigate the organization of functional networks in aMCI. Our finding suggested that higher integrated functional network with sufficient connection strengths, dense connection between local regions, and high network efficiency in processing information at the initial stage may result in a better prognosis of the subsequent cognitive functions for aMCI. In conclusion, the functional connectivity can be a useful biomarker to assist in prediction of cognitive declines in aMCI.

Keywords: Cognitive decline, functional connectivity, MCI, MMSE.

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Authors: Ilke Senol

Abstract:

Perturbed-Chain Statistical Association Fluid Theory (PC-SAFT) equation of state (EOS) is a modified SAFT EOS with three pure component specific parameters: segment number (m), diameter (σ) and energy (ε). These PC-SAFT parameters need to be determined for each component under the conditions of interest by fitting experimental data, such as vapor pressure, density or heat capacity. PC-SAFT parameters for propane, ethylene and hydrogen in supercritical region were successfully estimated by fitting experimental density data available in literature. The regressed PCSAFT parameters were compared with the literature values by means of estimating pure component density and calculating average absolute deviation between the estimated and experimental density values. PC-SAFT parameters available in literature especially for ethylene and hydrogen estimated density in supercritical region reasonably well. However, the regressed PC-SAFT parameters performed better in supercritical region than the PC-SAFT parameters from literature.

Keywords: Equation of state, perturbed-chain, PC-SAFT, super critical.

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Authors: Jamaliah Mohd. Yusof, Rosidah Musa, Sofiah Abd. Rahman

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With previous studies that examined the importance of functional store image and CSR, this study is aimed at examining their effects in the self-congruity model in influencing store loyalty. In particular, this study developed and tested a structural model in the context of retailing industry on the self-congruity theory. Whilst much of the self-congruity studies have incorporated functional store image, there has been lack of studies that examined social responsibility image of retail stores in the self-congruity studies. Findings indicate that self-congruity influence on store loyalty was mediated by both functional store image and social responsibility image. In influencing store loyalty, the findings have shown that social responsibility image has a stronger influence on store loyalty than functional store image. This study offers important findings and implications for future research as it presents a new framework on the importance of social responsibility image.

Keywords: Self-congruity, functional store image, social responsibility image, store loyalty

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Authors: Salem El-tohami Ashoor

Abstract:

Here, we have shown the reaction of [Cr(ArN(CH2)3NAr)2Cl2] (1) where (Ar = 2,6-Pri 2C6H3) and in presence of NaCp (2) (Cp= C5H5 = cyclopentadien), with a center coordination η5 interaction between Cp as co-ligand and chromium metal center, for optimization we used density functional theory (DFT), under methods, explicitly including electrons correlations, for the final calculations as MB3LYP (Becke) (Lee–Yang–Parr) level of theory we used to obtain more exact results. This complex was calculated as electronic energy for molecular system, because the calculation accounting all electrons correlations interactions. The optimised of [Cr(ArN(CH2)3NAr)2(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp = C5H5) was found to be thermally stable. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

Keywords: Chromium (III) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO.

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Authors: Ni Ni Soe , Masahiro Nakagawa

Abstract:

Functional near infrared spectroscopy (fNIRS) is a practical non-invasive optical technique to detect characteristic of hemoglobin density dynamics response during functional activation of the cerebral cortex. In this paper, fNIRS measurements were made in the area of motor cortex from C4 position according to international 10-20 system. Three subjects, aged 23 - 30 years, were participated in the experiment. The aim of this paper was to evaluate the effects of different motor activation tasks of the hemoglobin density dynamics of fNIRS signal. The chaotic concept based on deterministic dynamics is an important feature in biological signal analysis. This paper employs the chaotic properties which is a novel method of nonlinear analysis, to analyze and to quantify the chaotic property in the time series of the hemoglobin dynamics of the various motor imagery tasks of fNIRS signal. Usually, hemoglobin density in the human brain cortex is found to change slowly in time. An inevitable noise caused by various factors is to be included in a signal. So, principle component analysis method (PCA) is utilized to remove high frequency component. The phase pace is reconstructed and evaluated the Lyapunov spectrum, and Lyapunov dimensions. From the experimental results, it can be conclude that the signals measured by fNIRS are chaotic.

Keywords: Chaos, hemoglobin, Lyapunov spectrum, motorimagery, near infrared spectroscopy (NIRS), principal componentanalysis (PCA).

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Authors: G. P. Abdel Rahim, M. María Guadalupe Moreno Armenta, Jairo Arbey Rodriguez

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We investigated the structure and electronic properties of the compound Mg1-xBixO with varying concentrations of 0, ¼, ½, and ¾ x bismuth in the the cesium chloride (CsCl), zinc-blende (ZnS), nickel arsenide (NiAs) NaCl (rock-salt) and WZ (wurtzite) phases. We calculated. The calculations were performed using the first-principles pseudo-potential method within the framework of spin density functional theory (DFT).

Keywords: DFT, Mg1-xBixO, pseudo-potential, rock-salt and wurtzite.

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Authors: Kejun Zhuang, Zhaohui Wen

Abstract:

This paper is concerned with a nonautonomous three species food chain model with Crowley–Martin type functional response and time delay. Using the Mawhin-s continuation theorem in theory of degree, sufficient conditions for existence of periodic solutions are obtained.

Keywords: Periodic solutions, coincidence degree, food chain model, Crowley–Martin functional response.

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Authors: R. C. J. Mphahlele, K. Bolton, H. Kasaini

Abstract:

Empirical force fields and density functional theory (DFT) was used to study the binding energies and structures of methylamine on the surface of activated carbons (ACs). This is a first step in studying the adsorption of alkyl amines on the surface of functionalized ACs. The force fields used were Dreiding (DFF), Universal (UFF) and Compass (CFF) models. The generalized gradient approximation with Perdew Wang 91 (PW91) functional was used for DFT calculations. In addition to obtaining the aminecarboxylic acid adsorption energies, the results were used to establish reliability of the empirical models for these systems. CFF predicted a binding energy of -9.227 (kcal/mol) which agreed with PW91 at - 13.17 (kcal/mol), compared to DFF 0 (kcal/mol) and UFF -0.72 (kcal/mol). However, the CFF binding energies for the amine to ester and ketone disagreed with PW91 results. The structures obtained from all models agreed with PW91 results.

Keywords: Activated Carbons, Binding energy, DFT, Force fields.

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