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Updated: Jun 28, 2026
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Density functional theory study of CsC(n)- (n = 1-10) clusters
1State Key Laboratory of Physical Chemistry of Solid Surface, Department of Chemistry, Center for Theoretical Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, People's Republic of China.
Abstract:
In this paper, we report the design of numerous models of CsC(n)(-) (n = 1-10). By means of B3LYP density functional method, we carried out geometry optimization and calculation on the vibrational frequency. We found that the CsC(n)(-) (n = 4-10) clusters with Cs lightly embraced by C(n) are ground-state isomers. The structures are composed of C(n)(2-) and Cs(+) with the former being electronically stabilized by the latter. When n is even, the C(n) (n = 4-10) chain is polyacetylene-like. The CsC(n)(-) (n = 1-10) with even n are found to be more stable than those with odd n, and the result is in accord with the relative intensities of CsC(n)(-) (n = 1-10) observed in mass spectrometric studies. In this paper, we provide explanations for such trend of even/odd alternation based on concepts of the highest vibrational frequency, incremental binding energy, electron affinity, and dissociation channels.
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