MOLECULAR-DYNAMICS INVESTIGATION OF ALKALI-METAL-DOPED FULLERITES

被引：17

作者：

CHENG, AL

KLEIN, ML

机构：

[1] UNIV PENN,DEPT CHEM,PHILADELPHIA,PA 19104

[2] UNIV PENN,RES STRUCT MATTER LAB,PHILADELPHIA,PA 19104

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1991年 / 95卷 / 24期

关键词：

D O I：

10.1021/j100177a004

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：

Classical constant-pressure molecular dynamics calculations have been used to help rationalize the observed properties of both pure C60 and alkali-metal-doped fullerites KxC60. An intermolecular potential based on atom-atom interactions and complete charge transfer from K to C60 yields lattice constants for C60 and K6C60 in excellent agreement with experiment. The nature of the structural change that accompanies the alkali-metal-doping is discussed.

引用

页码：9622 / 9625

页数：4

共 28 条

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