Parity alternation of linear ground-state hydrogenated cationic carbon clusters HCn+ (n = 1-10)

J. Yang, J. Y. Qi, M. D. Chen*, Q. E. Zhang, Chak Tong AU

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

Abstract

Making use of molecular graphics software, we have designed numerous models of HCn+ (n = 1-10) cationic clusters, and performed geometry optimization and vibrational frequency calculation by means of the B3LYP density functional method. The linear ground-state isomers of HCn+ (n = 1-10) are found to be linear with the hydrogen atom located at one end of the carbon chain. When n is odd, the carbon chain is polyacetylene-like in configuration whereas when n is even, the carbon chain displays a polyacetylene-like structure that fades into a cumulenic-like arrangement towards the carbon end. We detected trends of odd/even alternation in electronic configuration, energy difference, ionization potential as well as in certain bond length and certain atomic charge of the linear ground-state HCn+ (n = 1-10) isomers. The results reveal that the odd-n cationic clusters are more stable than the even-n ones; they match the relative yields of HCn+ clusters as revealed in mass spectrometric investigations.

Original languageEnglish
Pages (from-to)165-171
Number of pages7
JournalInternational Journal of Mass Spectrometry
Volume272
Issue number2-3
DOIs
Publication statusPublished - 1 May 2008

Scopus Subject Areas

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

User-Defined Keywords

  • Density functional study
  • H-substituted cluster
  • HC clusters
  • Hydrogenated cationic carbon clusters

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