1ST-PRINCIPLES STUDY OF VIBRATIONAL-MODES IN ICOSAHEDRAL C(60)

被引：60

作者：

WANG, XQ ^{[1
]}

WANG, CZ ^{[1
]}

HO, KM ^{[1
]}

机构：

[1] IOWA STATE UNIV SCI & TECHNOL,DEPT PHYS & ASTRON,AMES LAB,AMES,IA 50011

来源：

PHYSICAL REVIEW B | 1993年 / 48卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.48.1884

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The vibrational spectrum of the C60 molecule is calculated using first-principles density-functional theory. Our approach is based on a combination of the all-electron local-density functional method with group-theoretical analysis. The calculated vibrational frequencies of the icosahedral C60 molecule are found to be in excellent agreement with the experimental data available from Raman, infrared, and neutron inelastic-scattering measurements.

引用

页码：1884 / 1887

页数：4

共 23 条

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