A DFT study of the nuclear magnetic response of the zigzag AlN-BN and BN-AlN nanotube junctions

被引：17

作者：

Farahani, Morteza ^{[2
]}

Ahmadi, Temer S. ^{[3
]}

Seif, Ahmad ^{[1
]}

机构：

[1] Islamic Azad Univ, Nanosci Computat Lab, Boroujerd Branch, Boroujerd, Iran

[2] Islamic Azad Univ, Malayer Branch, Dept Phys, Malayer, Iran

[3] Villanova Univ, Dept Chem, Villanova, PA 19085 USA

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2009年 / 913卷 / 1-3期

关键词：

Aluminum nitride-boron nitride; Boron nitride-aluminum nitride; Density functional theory; Heterojunction; Nuclear magnetic resonance; BORON-NITRIDE NANOTUBES; FIELD GRADIENT TENSORS; CARBON; STABILITY;

D O I：

10.1016/j.theochem.2009.07.027

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The chemical shielding (CS) tensors of N-15, Al-27 and B-11 nuclei are calculated for the first time. The calculations were done on zigzag single-walled models of aluminum nitride-boron nitride (AlN-BN) and boron nitride-aluminum nitride (BN-AlN) nanotube (NT) junctions using B3LYP method and Gaussian 03 program. The computed CS tensors are converted to isotropic (ICS) and anisotropic chemical shielding (ACS). Our calculations show that there are significant changes in the NMR values for the N atoms as compared to such values for the Al and B atoms within AlN-BN and BN-AlN nanotubes. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：126 / 130

页数：5

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