STRUCTURE AND PROPERTIES OF C-60 DIMERS BY GENERALIZED TIGHT-BINDING MOLECULAR-DYNAMICS

被引：102

作者：

MENON, M ^{[1
]}

SUBBASWAMY, KR ^{[1
]}

SAWTARIE, M ^{[1
]}

机构：

[1] BETHANY COLL,DEPT PHYS,BETHANY,WV 26032

来源：

PHYSICAL REVIEW B | 1994年 / 49卷 / 19期

关键词：

D O I：

10.1103/PhysRevB.49.13966

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Recent Raman-scattering investigations of visible- or ultraviolet-irradiated solid C60 film have revealed that the film consists of photopolymerized fullerene molecules with covalent intermolecular bonding in contrast to the weak van der Waals type bonding found in the crystal. In this report various C60 dimer geometries are studied to determine the most stable dimer configuration, using a recently developed generalized tight-binding molecular-dynamics technique. Comparison of calculated properties with experimental results strongly suggests that the linkage between C60 monomer units is across parallel double bonds reforming into a four-sided ring, giving a ''dumbbell'' structure.

引用

页码：13966 / 13969

页数：4

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