Structure and electronic properties of heterofullerene C30B15N15

被引：15

作者：

Erkoç, S ^{[1
]}

机构：

[1] Middle E Tech Univ, Dept Phys, TR-06531 Ankara, Turkey

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2004年 / 684卷 / 1-3期

关键词：

heterofullerene; semi-empirical calculation; PM3; method; density functional theory;

D O I：

10.1016/j.theochem.2004.06.040

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Structure and electronic properties of heterofullerene C30B15N15 has been investigated theoretically by performing semi-empirical molecular orbital calculation at PM3 level within RHF formalism and density functional theory at B3LYP level including MP2 correlation correction. The structure has been found stable in the ground state but endothermic. The isolated C30B15N15 has a net dipole moment value of about 3 Debyes, and frontier molecular orbital energy gap value of about I eV. These properties make this material a good candidate for optical applications. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：117 / 120

页数：4

共 18 条

[11] DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A FUNCTIONAL OF THE ELECTRON-DENSITY [J].