ELECTRONIC AND VIBRATIONAL PROPERTIES OF C60 AT FINITE TEMPERATURE FROM ABINITIO MOLECULAR-DYNAMICS

被引：107
作者：
FEUSTON, BP
ANDREONI, W
PARRINELLO, M
CLEMENTI, E
机构：
[1] IBM CORP,DIV RES,ZURICH RES LAB,CH-8803 RUSCHLIKON,SWITZERLAND
[2] IBM CORP,CTR SCI & ENGN COMPUTAT,KINGSTON,NY 12401
来源：
PHYSICAL REVIEW B | 1991年 / 44卷 / 08期
关键词：
D O I：
10.1103/PhysRevB.44.4056
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
A Car-Parrinello molecular-dynamics study of C60 in the fullerene structure has been performed. The ground-state properties were calculated and found to be in agreement with other theoretical estimates. The finite-temperature properties of such clusters are computed. These can be directly compared to experiments performed at finite temperature. The comparison is very favorable for structural, vibrational, and electronic properties.
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页码：4056 / 4059
页数：4
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