ZERO-POINT-MOTION EFFECTS ON THE STRUCTURE OF C-60

被引：52

作者：

KOHANOFF, J

ANDREONI, W

PARRINELLO, M

机构：

[1] IBM Research Division, Zurich Research Laboratory

来源：

PHYSICAL REVIEW B | 1992年 / 46卷 / 07期

关键词：

D O I：

10.1103/PhysRevB.46.4371

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The Car-Parrinello method and a new analysis procedure are used to determine the full vibrational spectrum of C60. We evaluate the quantum effects on the structural properties of C60 within the harmonic approximation. We find excellent agreement with the experimental pair correlation function. Zero-point-motion effects appear to be rather large.

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页码：4371 / 4373

页数：3

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