Parity Alternation of Silicon-doped Ternary Cationic Clusters HC_nSi_2^+(n=1～9)  

作　　者：齐嘉媛 朱焕焕 黄昕 

机构地区：[1]Department of Chemistry,College of Chemistry and Chemical Engineering Fuzhou University [2]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry

出　　处：《Chinese Journal of Structural Chemistry》2014年第7期959-970,共12页结构化学（英文）

基　　金：supported by the Research Fund for the Doctoral Program of Higher Education of China(RFDP,20123514120003);Foundations of Fuzhou University(0041-600566 and 2012-XQ-12)

摘　　要：Systematic study on the electronic/geometrical structures and the parity alternation effect of silicon-doped ternary cationic clusters HCnSi2＋（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, 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,,Si2＋ species recorded in the related mass spectrometric experiments.Systematic study on the electronic/geometrical structures and the parity alternation effect of silicon-doped ternary cationic clusters HCnSi2＋（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, 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,,Si2＋ species recorded in the related mass spectrometric experiments.

关 键 词：silicon-doped carbon clusters HCnSi2＋ ternary cationic clusters coupled cluster method 

分 类 号：O641[理学—物理化学]