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
相关论文
共 49 条
[31]   MODEL-CALCULATIONS OF THE ANTHRACENE PHOTOCURRENT SPECTRUM [J].
PETELENZ, P ;
MUCHA, D .
CHEMICAL PHYSICS, 1991, 154 (01) :145-154
[32]  
PETELENZ P, 1996, J CHEM PHYS
[33]  
PETELENZ P, IN PRESS ADV MATER O
[34]   SPECTROSCOPIC INVESTIGATIONS OF FULLERENE IN THE SOLID-STATE [J].
PICHLER, K ;
FRIEND, RH ;
ROMANOW, WJ ;
ROMANOW, WJ ;
MERTWOY, H ;
FISCHER, JE .
SYNTHETIC METALS, 1992, 51 (1-3) :257-265
[35]   MAGNETIC CIRCULAR-DICHROISM (MCD) STUDY OF LOW-ENERGY AG-1-](1)T(1U) TRANSITIONS IN FULLERENE [J].
PILCH, M ;
PAWLIKOWSKI, M ;
MORTENSEN, OS .
CHEMICAL PHYSICS, 1993, 172 (2-3) :277-283
[36]   DENSITY-FUNCTIONAL-BASED LINEAR AND NONLINEAR POLARIZABILITIES OF FULLERENE AND BENZENE MOLECULES [J].
QUONG, AA ;
PEDERSON, MR .
PHYSICAL REVIEW B, 1992, 46 (19) :12906-12909
[37]   COHESIVE MECHANISM AND ENERGY-BANDS OF SOLID C60 [J].
SAITO, S ;
OSHIYAMA, A .
PHYSICAL REVIEW LETTERS, 1991, 66 (20) :2637-2640
[38]   INTERMOLECULAR RELAXATION ENERGIES IN ANTHRACENE [J].
SALANECK, WR .
PHYSICAL REVIEW LETTERS, 1978, 40 (01) :60-63
[39]  
SALANECK WR, 1981, PHOTON ELECTRON ION, P121
[40]   REEVALUATION OF ELECTRONIC POLARIZATION ENERGIES IN ORGANIC MOLECULAR-CRYSTALS [J].
SATO, N ;
INOKUCHI, H ;
SILINSH, EA .
CHEMICAL PHYSICS, 1987, 115 (02) :269-277
12345