VIBRATIONAL AND DIELECTRIC-PROPERTIES OF C-60 FROM DENSITY-FUNCTIONAL PERTURBATION-THEORY

被引:189
作者
GIANNOZZI, P
BARONI, S
机构
[1] INFM,FORUM FIS TEOR,I-56126 PISA,ITALY
[2] SCUOLA INT SUPER STUDI AVANZATI,I-34014 TRIESTE,ITALY
[3] INST ROMAND RECH NUMER PHYS MAT,LAUSANNE,SWITZERLAND
关键词
D O I
10.1063/1.466753
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 vibrational frequencies and electric polarizability of the C-60 molecule, both in the gaseous and in the solid phases, are calculated from first principles using density-functional perturbation theory. This method also allows us-to obtain the infrared and Raman activities which had never been calculated before. Our results are In excellent agreement with-existing experimental data, and they provide accurate predictions for those quantities (such as silent-mode frquencies and vibrational eigenvectors) which are not easily accessible to experiments.
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页码:8537 / 8539
页数:3
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