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

J. Yang, J. Y. Qi, J. Liu, 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 HCnSi+ (n = 1-10), and by means of the B3LYP density functional method, performed geometry optimization and calculation on vibrational frequency. The ground-state isomers of HCnSi+ (n = 1-10) are found to be linear with the Si and H atom located at the ends of the Cn chain. When n is even, the Cn chain is polyacetylene-like whereas when n is odd, the Cn chain displays a structure that fades into a cumulenic-like arrangement towards the Si end. According to the results of mass spectrometric investigation available in the literature, the intensities of even-n HCnSi+ are more intense than those of odd-n HCnSi+, implying that the former are more stable than the latter. We detect trends of odd/even alternation in electronic configuration, the highest vibrational frequency, ionization potential, incremental binding energy as well as in certain bond length and certain atomic charge of the linear ground-state structures of the HCnSi+ (n = 1-10) clusters. The calculation results reveal that the even-n cationic clusters are more stable than the odd-n ones.

Original languageEnglish
Pages (from-to)172-179
Number of pages8
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

  • Cation
  • Density functional study
  • HCSi
  • Silicon-doped cluster
  • Triatomic cluster

Fingerprint

Dive into the research topics of 'Parity alternation of linear ground-state hydrogenated cationic carbon clusters HC<sub>n</sub>Si<sup>+</sup> (n = 1-10)'. Together they form a unique fingerprint.

Cite this