Structure and energetics of neutral and negatively charged C60 dimers

J. Kürti, Károly Németh

Research output: Contribution to journalArticle

64 Citations (Scopus)

Abstract

Ground state optimized geometries and total energies have been determined for the neutral and the doubly negative charged C60 dimers of various structures. Semi-empirical calculations have been carried out using MNDO, AM1 and PM3 parametrization. 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: the AM1 and PM3 calculations showed that 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).

Original languageEnglish
Pages (from-to)119-125
Number of pages7
JournalChemical Physics Letters
Volume256
Issue number1-2
Publication statusPublished - Jun 1996

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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

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Structure and energetics of neutral and negatively charged C60 dimers. / Kürti, J.; Németh, Károly.

In: Chemical Physics Letters, Vol. 256, No. 1-2, 06.1996, p. 119-125.

Research output: Contribution to journalArticle

Kürti, J. ; Németh, Károly. / Structure and energetics of neutral and negatively charged C60 dimers. In: Chemical Physics Letters. 1996 ; Vol. 256, No. 1-2. pp. 119-125.
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