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 groun...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.展开更多
Subject Code:B01 Photocatalytic hydrogen evolution by water-splitting has been recognized as one of the most promising solutions to the global energy and environment crisis,owing to its renewable solar energy source a...Subject Code:B01 Photocatalytic hydrogen evolution by water-splitting has been recognized as one of the most promising solutions to the global energy and environment crisis,owing to its renewable solar energy source and clean chemical fuel product.Cadmium sulfide(CdS)and TiO2(or related polyoxo-titanium clusters)are two展开更多
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)
文摘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.
文摘Subject Code:B01 Photocatalytic hydrogen evolution by water-splitting has been recognized as one of the most promising solutions to the global energy and environment crisis,owing to its renewable solar energy source and clean chemical fuel product.Cadmium sulfide(CdS)and TiO2(or related polyoxo-titanium clusters)are two
