Time-dependent density functional theoretical study of the absorption properties of BN-substituted C60 fullerenes

被引：24

作者：

Ramachandran, C. N. ^{[1
]}

Sathyamurthy, N. ^{[1
]}

机构：

[1] Indian Inst Technol, Dept Chem, Kanpur 208016, Uttar Pradesh, India

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2007年 / 111卷 / 30期

关键词：

D O I：

10.1021/jp073348q

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：

Time-dependent density functional theoretical calculations using the B3LYP functional and 6-31G* basis set for a series of BN-substituted C-60 fullerenes reveal that, unlike C-60, these molecules would absorb in the visible region and that the optical and electronic properties of fullerenes can be fine-tuned with proper BN substitution.

引用

页码：6901 / 6903

页数：3

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