Charge-transfer states and the band gap in crystalline fullerene

被引：11
作者：
Eilmes, A
Munn, RW
Pac, B
Petelenz, P
机构：
[1] JAGIELLONIAN UNIV,K GUMINSKI DEPT THEORET CHEM,PL-30060 KRAKOW,POLAND
[2] JAGIELLONIAN UNIV,DEPT COMPUTAT METHODS CHEM,PL-30060 KRAKOW,POLAND
[3] UMIST,DEPT CHEM,MANCHESTER M60 1QD,LANCS,ENGLAND
来源：
CHEMICAL PHYSICS | 1997年 / 214卷 / 2-3期
关键词：
D O I：
10.1016/S0301-0104(96)00306-0
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：
Fourier-transform calculations of the electrostatic polarization energies are reported for isolated charges and low-energy charge transfer states of the fee phase of crystalline fullerene. The results essentially confirm the earlier semi-intuitive estimates, and suggest a band gap of 3.0 +/- 0.1 eV. The results are comprehensively discussed in the context of the recently published experimental evidence.
引用
收藏
页码：341 / 349
页数：9
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