B-C-N Compounds with Mixed Hybridization of sp^(2)-Like and sp^(3)-Like Bonds  

作　　者：LUO Xiao-Guang HE Ju-Long 罗晓光;何巨龙(Department of Electronics,College of Information Technical Science,Nankai University,Tianjin 300071;State Key Laboratory of Metastable Materials Science and Technology,Yanshan University,Qinhuangdao 066004)

机构地区：[1]Department of Electronics,College of Information Technical Science,Nankai University,Tianjin 300071 [2]State Key Laboratory of Metastable Materials Science and Technology,Yanshan University,Qinhuangdao 066004

出　　处：《Chinese Physics Letters》2012年第3期161-164,共4页中国物理快报（英文版）

基　　金：Supported by the National Natural Science Foundation of China under Grant Nos 50902072 and 50821001;the National Basic Research Program of China under Grant No 2011CB808205;the Young Teachers Foundation Project from Doctoral Fund of Ministry of Education of China under Grant No 200800551021.

摘　　要：We perform first-principles calculations of the structural and electronic properties of hypothetical bc6-BC_(4)N and N-substituted bc6-BC4N,which are derived from a body-center-cubic carbon structure.Our calculations show that the former is a semiconductor with an indirect band gap of 0.91 eV and the latter is metallic.The calculated bond length,bond population,and charge density of N-substituted bc6-BC4N indicate that one C-N bond has been broken after N-substitution,which means that the structure contains a mixed hybridization of sp^(2)-like and sp^(3)-1ike bonds.At the pressure above 100 GPa,the structure changes to a pure sp^(3)-like hybridization.

关 键 词：structure SUBSTITUTED BONDS 

分 类 号：O61[理学—无机化学]