Citation: QI Jia-Yuan, ZHU Huan-Huan, HUANG Xin. Parity Alternation of Silicon-doped Ternary Cationic Clusters HC_nSi₂⁺(n=1~9)[J]. Chinese Journal of Structural Chemistry, ;2014, 33(7): 959-970. shu

Parity Alternation of Silicon-doped Ternary Cationic Clusters HC_nSi₂⁺(n=1~9)

a.
a. Department of Chemistry, College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350116, China;
b.
b. Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen 361005, China

Received Date: 4 December 2013
Available Online: 1 April 2014
Fund Project: This work was supported by the Research Fund for the Doctoral Program of Higher Education of China (RFDP, 20123514120003) (RFDP, 20123514120003)

Systematic study on the electronic/geometrical structures and the parity alternation effect of silicon-doped ternary cationic clusters HC_nSi₂⁺(n=1~9) have been carried out at the coupled cluster level. The ground-state (G-S) isomers of the clusters have been defined. The C_n chains of the G-S isomers display polyacetylene-like structures. The even-n cations are more stable than the odd-n ones. Such a trend of even/odd alternation has been elaborated based on concepts of the bond character, atomic charge, incremental binding energy, ionization potential, proton affinity and fragmentation energies of the systems. The findings accord with the relative intensities of HC_nSi₂⁺ species recorded in the related mass spectrometric experiments.
- silicon-doped carbon clusters,
- HC_nSi₂⁺,
- ternary cationic clusters,
- coupled cluster method
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