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.

引用

页码：4056 / 4059

页数：4

共 38 条

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