Stability and electronic structure of BN negative disclination

被引：3

作者：

Azevedo, S ^{[1
]}

机构：

[1] Univ Estadual Feira de Santana, Dept Fis, Km-03,Br-116 Norte, BR-44031460 Feira De Santana, Ba, Brazil

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2005年 / 178卷 / 10期

关键词：

nanostructure; nanosaddle; stability; nitride boron;

D O I：

10.1016/j.jssc.2005.07.025

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

We investigate, using first-principles calculations, the stability and electronic structure of disclinations, in nitride boron monolayers, with angle of theta = -60 degrees, called saddle-like compounds. Such structures present antiphase boundaries (APBs) that cause a reduction of the work function of the nanosaddle, relative to the BN bulk value, by as much as 3.5 eV. Our results also indicate that nanosaddles with a lower number of B-B and N-N are the most stable among the studied structures. In addition, we find that APBs with carbon can enhance their stability. (c) 2005 Elsevier Inc. All rights reserved.

引用

页码：3090 / 3094

页数：5

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