DFT investigation of the geometrical and electronic structures of C35X (X = B, N and Si) clusters

被引：0
|
作者：
Ding, CG [1 ]
Yang, JL
Cui, XY
Wang, KL
机构：
[1] Univ Sci & Technol China, Open Lab Bond Select Chem, Hefei 230026, Peoples R China
[2] Univ Sci & Technol China, Ctr Fundamental Phys, Hefei 230026, Peoples R China
来源：
EUROPEAN PHYSICAL JOURNAL D | 2000年 / 11卷 / 01期
关键词：
D O I：
10.1007/PL00011153
中图分类号：
O43 [光学];
学科分类号：
070207 ; 0803 ;
摘要：
Geometrical and electronic structures of C35X fullerenes with X = B, N and Si as substitutional dopants have been studied. Three non-equivalent sites in the D-6h structure of C-36 have been considered for the substitution. We have found that the dopant has a strong tendency to substitute at sites where the carbon atom contributes significantly to the frontier orbitals of C-36 and has the weakest interaction with its nearest-neighbor atoms. The relative stability of C35Si and C35B (C35N) has been investigated and high chemical reactivity of C35Si has been predicted.
引用
收藏
页码：123 / 126
页数：4
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