Morteza Farahani and Ahmad Seif and Asadallah Boshra and Hossein Aghaie
Density Functional Calculations of 27Al, 11B,and 14N and NQR Parameters in the (6, 0) BN_AlN Nanotube Junction
290 - 292
2008
2
11
International Journal of Chemical and Molecular Engineering
https://publications.waset.org/pdf/10910
https://publications.waset.org/vol/23
World Academy of Science, Engineering and Technology
Density functional theory (DFT) calculations were performed to calculate aluminum27, boron11, and nitrogen14 quadrupole coupling constant (CQ) in the representative considered model of (6, 0) boron nitridealuminum nitride nanotube junction (BNAlNNT) 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 BNAlNNT system reveal different electrostatic environment in the mentioned system. The calculations were performed using the Gaussian 98 package of program.
Open Science Index 23, 2008