On the differences between neutral and negatively charged C60 dimers

J. Kürti, Károly Németh

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

The optimized ground state geometries and total energies have been determined for C60 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 D2h 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 (C2h symmetry). This is in accord with X-ray results on the quenched phase of A1C60 (A=K,Rb). Some results of the vibrational analysis on these dimers (neutral as well as charged) are also presented in this paper.

Original languageEnglish
Pages (from-to)429-442
Number of pages14
JournalFullerene Science and Technology
Volume5
Issue number2
Publication statusPublished - 1997

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Dimers
dimers
Cycloaddition
cycloaddition
symmetry
Ground state
balls
Carbon
X rays
Atoms
ground state
Geometry
energy
carbon
products
geometry
configurations
atoms
x rays

ASJC Scopus subject areas

  • Chemical Engineering(all)

Cite this

On the differences between neutral and negatively charged C60 dimers. / Kürti, J.; Németh, Károly.

In: Fullerene Science and Technology, Vol. 5, No. 2, 1997, p. 429-442.

Research output: Contribution to journalArticle

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