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

页码：341 / 349

页数：9

共 49 条

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