A computational NMR study of nitrogen substitutional impurity in the armchair BeO nanotube

被引：5

作者：

Roozbahani, Goodarz Mohseni ^{[1
]}

Seif, Ahmad ^{[1
]}

机构：

[1] Islamic Azad Univ, Dept Chem, Boroujerd Branch, Boroujerd, Iran

来源：

SUPERLATTICES AND MICROSTRUCTURES | 2012年 / 51卷 / 03期

关键词：

Beryllium monoxide nanotubes; Density functional theory; Nitrogen doped; CARBON NANOTUBES; BORON PHOSPHIDE; SIC NANOTUBES; TENSORS;

D O I：

10.1016/j.spmi.2011.12.006

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The properties of nitrogen doped model of (5,5) armchair beryllium monoxide nanotubes (BeONTs) have been investigated by density functional theory (DFT) and chemical shift parameters were calculated. A BeONT consisting of 60 Be, 60 atoms of O, and having a length of 1.67 nm was considered and each end of the nanotube was capped by 10 hydrogen atoms. The calculated results indicate that by replacing an O atom by N atom (N-O-doping), the chemical shift (CS) parameters of Be-9 and O-17 atoms are un-affected but replacing a Be atom with N (N-Be-doping) affects the CS parameters of O atoms. These results imply that role of nitrogen as an electron acceptor is more significant in the structure for which it dopes a Be atom. (C) 2012 Elsevier Ltd. All rights reserved.

引用

页码：363 / 371

页数：9

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