Ab initio and lattice dynamics studies of the vibrational and geometrical properties of the molecular complex of hydroquinone and C60

被引：5
|
作者：
Belosludov, RV [1 ]
Sluiter, M
Li, ZQ
Kawazoe, Y
机构：
[1] Tohoku Univ, Inst Mat Res, Sendai, Miyagi 9808577, Japan
[2] Russian Acad Sci, Inst Inorgan Chem, SB, Novosibirsk 630090, Russia
来源：
CHEMICAL PHYSICS LETTERS | 1999年 / 312卷 / 2-4期
关键词：
D O I：
10.1016/S0009-2614(99)00951-3
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 3:1 complex of beta-hydroquinone (HQ(beta)) and C-60 has been studied by ab initio and lattice dynamics calculations. The geometry of C-60 in a cage has been calculated within the Hartree-Fock scheme and the charge-transfer and guest-host interactions have been investigated. The equilibrium geometry of C-60 in the cage is similar to the geometry of the isolated C-60 and no charge transfer occurs, in agreement with previous experimental data. Our study of this C-60 clathrate complex revealed that the stability and dynamical behavior of the host structure are strongly dependent on the guest molecules and hence on guest-host interactions. (C) 1999 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：299 / 305
页数：7
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