STRUCTURE, STABILITY, AND VIBRATIONAL PROPERTIES OF POLYMERIZED C-60

被引：143

作者：

POREZAG, D ^{[1
]}

PEDERSON, MR ^{[1
]}

FRAUENHEIM, T ^{[1
]}

KOHLER, T ^{[1
]}

机构：

[1] TECH UNIV CHEMNITZ,INST PHYS,D-09009 CHEMNITZ,GERMANY

来源：

PHYSICAL REVIEW B | 1995年 / 52卷 / 20期

关键词：

D O I：

10.1103/PhysRevB.52.14963

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have applied a density-functional based nonorthogonal tight-binding (DF-TB) method to study the structure, energetics, and vibrational properties of five different [C-60](N) oligomers (N = 2, 3, and 4). In order to compare our results with the experimental spectra, Raman intensities have been calculated for each cluster using the bond polarization model. To address the energetics associated with polymer stability, we have calculated the DF-TB reaction barrier for the dissociation of the C-60 dimer along two different paths. The cohesive energy and the Raman-active interball mode of the C-60 dimer have been investigated with an all-electron, self-consistent density-functional based method also.

引用

页码：14963 / 14970

页数：8

共 25 条

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