GROUND-STATE STRUCTURAL AND DYNAMIC PROPERTIES OF SOLID C-60 FROM AN EMPIRICAL INTERMOLECULAR POTENTIAL

被引：78

作者：

LI, XP

LU, JP

MARTIN, RM

机构：

[1] UNIV ILLINOIS,DEPT PHYS,URBANA,IL 61801

[2] UNIV ILLINOIS,MAT RES LAB,URBANA,IL 61801

来源：

PHYSICAL REVIEW B | 1992年 / 46卷 / 07期

关键词：

D O I：

10.1103/PhysRevB.46.4301

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A simple intermolecular potential is constructed to describe solid C60. The structural and elastic properties are calculated and show good agreement with available experimental results. Phonon-dispersion curves and density of states are predicted. The librational modes are found to be between 10 and 20 cm-1 and the highest vibrational mode is at 45 cm-1. The phonon density of states is used to calculate the specific heat, which agrees reasonably well with experiment.

引用

页码：4301 / 4303

页数：3

共 18 条

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