TITLE

Density Functional Calculations of 27Al, 11B, and 14N and NQR Parameters in the (6, 0) BNAlN Nanotube Junction

AUTHOR(S)
Farahani, Morteza; Seif, Ahmad; Boshra, Asadallah; Aghaie, Hossein
PUB. DATE
June 2008
SOURCE
Proceedings of World Academy of Science: Engineering & Technolog;Jun2008, Vol. 42, p651
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
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.
ACCESSION #
33132571

 

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