西北师范大学学报（自然科学版）2017，Vol.53Issue(6)：33-36,4.DOI:10.16783/j.cnki.nwnuz.2017.06.007
B12CxN12-x(x=2,4)团簇的几何和电子结构
Geometric and electronic structures of B12CxN12-x (x=2,4) clusters
摘要
Abstract
The geometry and electronic structure of B12CxN12 x (x=2,4) cages are studied by ab initio calculations.The structure is generated by replacing N with C in the B12 N12 cage to ensure only B-C and B-N bonds are formed.C atoms in the tetragonal rings of the stable structure is formed B2C2 and BaN2 squares.The HOMO of B12C2N10 is mainly formed by 2p of C and N,and LUMO is located at-3.6 eV,mainly formed by C 2p orbitals.The HOMO of B12C4Ns is also formed by 2p of C and N,LUMO is located at-4.1 eV,mainly formed by 2p of C.The natural charge on N and C is about 1.17 e and -0.75 e in B12N12,B12C2N10 and B12C4N8.The energy gap of B12N12,B12C2N10 and B12C4N8 is 6.84 eV,3.50 eV and 2.82 eV respectively.关键词
BCN/团簇低能异构体/能带隙Key words
BCN/clusters low energy isomers/energy gap分类
化学化工引用本文复制引用
李斐,周永杰,魏学刚,马俊,陈宏善..B12CxN12-x(x=2,4)团簇的几何和电子结构[J].西北师范大学学报（自然科学版）,2017,53(6):33-36,4.基金项目
国家自然科学基金资助项目(61761040) （61761040）
教育部春晖计划资助项目(Z2015046,Z2015047) （Z2015046,Z2015047）
青海省135高层次人才计划资助项目(GK201305014) （GK201305014）
