B_(12)C_xN_(12-x)(x=2,4)团簇的几何和电子结构  

Geometric and electronic structures of B_(12)C_xN_(12-x)(x=2,4)clusters

作　　者：李斐 周永杰 魏学刚 马俊 陈宏善 

机构地区：[1]青海师范大学物理与电子信息工程学院,青海西宁810080 [2]西北师范大学物理与电子工程学院甘肃省原子分子物理与功能材料重点实验室,甘肃兰州730070

出　　处：《西北师范大学学报（自然科学版）》2017年第6期33-36,共4页Journal of Northwest Normal University(Natural Science)

基　　金：国家自然科学基金资助项目(61761040);教育部春晖计划资助项目(Z2015046;Z2015047);青海省135高层次人才计划资助项目(GK201305014)

摘　　要：用从头计算方法研究了B_(12)C_xN_(12-x)(x=2,4)笼的几何和电子结构.从B_(12)N_(12)中用C原子替换N原子得到B_(12)C_xN_(12-x),这样取代的结构中只含B—C和B—N键.在稳定结构中,C原子在四元环上,形成了B_2C_2和B_2N_2环.B_(12)C_2N_(10)的HOMO主要由C和N的2p轨道组成,LUMO位于-3.6eV处,主要由C的2p轨道组成.B_(12)C_4N_8的HOMO也主要由C和N的2p轨道组成,LUMO位于-4.1eV处,主要由C的2p轨道组成.在B_(12)N_(12),B_(12)C_2N_(10)和B_(12)C_4N_8中B原子上的电荷约为1.17e,C原子上的电荷为-0.75e.B_(12)N_(12),B_(12)C_2N_(10)和B_(12)C_4N_8的能带隙分别为6.84eV,3.50eV和2.82eV.The geometry and electronic structure of B_(12)C_xN_(12-x)(x=2,4)cages are studied by ab initio calculations.The structure is generated by replacing N with C in the B_(12)N_(12) cage to ensure only B—C and B—N bonds are formed.C atoms in the tetragonal rings of the stable structure is formed B_2C_2 and B_2N_2 squares.The HOMO of B_(12)C_2N_(10) is mainly formed by 2 p of C and N,and LUMO is located at-3.6 eV,mainly formed by C2 p orbitals.The HOMO of B_(12)C_4N_8 is also formed by 2 p of C and N,LUMO is located at-4.1 eV,mainly formed by 2 p of C.The natural charge on N and C is about 1.17 eand-0.75 ein B_(12)N_(12),B_(12)C_2N_(10) and B_(12)C_4N_8.The energy gap of B12 N12,B12 C2 N10 and B_(12)C_4N_8 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 

分 类 号：O641[理学—物理化学]