Theoretical study of arsenic-doped carbon clusters CnAs - (n = 1-11)

J. W. Liu*, M. D. Chen, L. S. Zheng, Q. E. Zhang, Chak Tong AU

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

18 Citations (Scopus)

Abstract

Structures of CnAs- (n = 1-11) clusters have been determined by means of B3LYP density functional method. A comparison of structure stability shows that the lowest-lying structures are linear, with the arsenic atom located at one end of the carbon chain. Also, the linear C nAs- (n = 1-11) anions with an odd number of carbon atoms are more stable than those with an even number, in good agreement with the peak pattern of time-of-flight investigation. The trend of such odd/even alternation is explained on the basis of concepts of electronic configurations, incremental binding energies, vertical electron detachment energies, and dissociation channels.

Original languageEnglish
Pages (from-to)5704-5709
Number of pages6
JournalJournal of Physical Chemistry A
Volume108
Issue number26
DOIs
Publication statusPublished - 1 Jul 2004

Scopus Subject Areas

  • Physical and Theoretical Chemistry

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