| Abstract
| - In this paper, we report the design of numerous models of CsCn− (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 CsCn− (n = 4−10) clusters with Cs lightly embraced by Cn are ground-state isomers. The structures are composed of Cn2− and Cs+ with the former being electronically stabilized by the latter. When n is even, the Cn (n = 4−10) chain is polyacetylene-like. The CsCn− (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 CsCn− (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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