Parity alternation in the linear ground-state beryllium-doped carbon clusters BeCn- (n = 1-8)

M. D. Chen*, X. B. Li, J. Yang, Q. E. Zhang, Chak Tong AU

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

20 Citations (Scopus)

Abstract

Making use of molecular graphics software, we designed numerous models of BeCn- (n = 1-8). Geometry optimization and calculation on vibration frequency were carried out by the B3LYP density functional method. After comparison of structure stability, we found that the ground-state isomers of BeCn- (n = 1-8) are linear with the beryllium atom located at one end of the Cn chain, except that the linear BeC5- isomer is slightly higher in energy than the planar cyclic BeC5- isomer. When n is even, the Cn chain of BeCn- (n = 1-8) is polyacetylene-like whereas when at odd n, the carbon chain is cumulene-like. The BeCn- (n = 1-8) with even n are found to be more stable than those with odd n, and the result is in good accord with the relative intensities of BeCn- (n = 1-8) observed in mass spectrometric studies. In this paper, we provide satisfactory explanation for such trend of even/odd alternation based on concepts of bonding nature, electronic configuration, electron affinity, incremental binding energy, and dissociation channels.

Original languageEnglish
Pages (from-to)30-37
Number of pages8
JournalInternational Journal of Mass Spectrometry
Volume253
Issue number1-2
DOIs
Publication statusPublished - 15 Jun 2006

Scopus Subject Areas

  • Instrumentation
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry

User-Defined Keywords

  • BeC
  • Beryllium-doped anionic carbon clusters
  • Binary cluster anions
  • Density functional study

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