First-principles study on electronic structure of fullerene polymers

被引:2
作者
Kitajima, H. [1 ]
Egami, Y. [1 ]
Nakayama, H. [1 ]
Hirose, K. [1 ]
Ono, T. [1 ]
机构
[1] Osaka Univ, Grad Sch Engn, Dept Precis Sci & Technol, Suita, Osaka 5650871, Japan
关键词
peanut-shaped; density functional theory; fullerene polymer; first-principles;
D O I
10.1002/sia.2834
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
The geometrical structures and electronic properties of P66 fullerene-polymer sheets areinvestigated using semiempirical tight-binding calculations and first-principles calculationsbased on the density functional theory. Our results indicate that the sheet becomes metallic when the [2 + 2] cycloadditional bond between the two neighboring P66 polymer chains is stretched. We also examine the electronic structure of the sheet sandwiched between electrodes and found that the sheet exhibits metallic behavior. Copyright (C) 2008 John Wiley & Sons, Ltd.
引用
收藏
页码:1067 / 1070
页数:4
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