Parity alternation of linear ground-state hydrogenated cationic carbon clusters HCnSi+ (n=1-10)
Qi, J. Y.
Chen, M. D.
Zhang, Q. E.
Au, C. T.（Hong Kong Baptist Univ, Dept Chem）
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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 C-n chain. When n is even, the C-n chain is polyacetylene-like whereas when n is odd, the C-n 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. (c) 2008 Elsevier B.V. All rights reserved.