On the differences between neutral and negatively charged C-60 dimers

被引:2
作者
Kurti, J [1 ]
Nemeth, K [1 ]
机构
[1] EOTVOS LORAND UNIV, DEPT THEORET CHEM, H-1518 BUDAPEST, HUNGARY
来源
FULLERENE SCIENCE AND TECHNOLOGY | 1997年 / 5卷 / 02期
关键词
ALKALI FULLERIDE POLYMER; MOLECULAR-DYNAMICS; RBC60; KC60; DIMERIZATION; PARAMETERS; FILMS;
D O I
10.1080/15363839708012002
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 optimized ground state geometries and total energies have been determined for C-60 dimers with various structures. Neutral as well as negatively charged dimers were considered. Semiempirical calculations were performed, with three different parametrizations: MNDO, AM1, and PM3. For the neutral and the charged dimers different structures have been found at the global energy minima. In the neutral case, the well known 66/66 cycloaddition product with D-2h symmetry was found to be the most stable configuration. In contrast, the charged dimer had a different structure: it is bound through a single carbon atom on each C60 moiety, the two balls being in trans position (C-2h symmetry). This is in accord with X-ray results on the quenched phase of A(1)C(60) (A=K,Rb) Some results of the vibrational analysis on these dimers (neutral as well as charged) are also presented in this paper.
引用
收藏
页码:429 / 442
页数:14
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