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

作者机构：Department of ElectronicsCollege of Information Technical ScienceNankai UniversityTianjin 300071 State Key Laboratory of Metastable Materials Science and TechnologyYanshan UniversityQinhuangdao 066004 

出 版 物：《Chinese Physics Letters》 (中国物理快报（英文版）)

年 卷 期：2012年第29卷第3期

页      面：161-164页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 070301[理学-无机化学] 

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 

主　　题：structure substituted bonds 

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 *** calculations show that the former is a semiconductor with an indirect band gap of 0.91 eV and the latter is *** 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 *** the pressure above 100 GPa,the structure changes to a pure sp^(3)-like hybridization.