%0 Journal Article
	%A Morteza Farahani and  Ahmad Seif and  Asadallah Boshra and  Hossein Aghaie
	%D 2008
	%J International Journal of Chemical and Molecular Engineering
	%B World Academy of Science, Engineering and Technology
	%I Open Science Index 23, 2008
	%T Density Functional Calculations of 27Al, 11B,and 14N and NQR Parameters in the (6, 0) BN_AlN Nanotube Junction
	%U https://publications.waset.org/pdf/10910
	%V 23
	%X 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.

	%P 290 - 292