氢掺杂阳离子碳团簇CnH2+ (n = 3-10)的结构及其性质的理论研究.docVIP

  Theoretical Study on the Structures and Properties of  5 10 15 20 25 30 35 Hydrogen-doped Cationic Carbon Clusters CnH2+ (n = 3–10)# QI Jiayuan, ZHU Huanhuan* (Department of Chemistry, College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou, Fujian 350108, China) Abstract: Systematic study on the electronic/geometrical structures and the parity alternation effect of hydrogen-doped cationic carbon clusters CnH2+ (n= 3–10) have been carried out at the density functional theory level. The linear isomers of the clusters have been defined as the ground-state (G-S) isomers. The carbon chain with even-n is quasi-polyacetylene-like in configuration; whereas when n is odd, the carbon chain displays a quasi-polyacetylene-like structure that fades into a cumulenic-like arrangement towards the center of the chain. The even-n cations are more stable than the odd-n ones. Theoretical explanations for the trend of even/odd alternation have provided based on a series of properties of the systems. The findings accord with the relative abundance of CnH2+ species as recorded in mass spectrometric investigations. Key words: Hydrogen-doped cationic carbon clusters; H-substituted cluster; Density functional theory 0 Introduction The research on the structures and properties of small carbon clusters has a long history [1]. In the last decade, carbon clusters doped with heteroatom(s) have attracted immense attention. It is of fundamental significance to compare the reactivity of carbon clusters with that of the doped counterparts. Carbon chains doped with heteroatom(s) are also important in astrophysics. A variety of carbon clusters bonded to heteroatom(s) such as H, O, N, S, and Si have been observed in interstellar clouds. The UMIST database for astrochemistry stores thousands of gas-phase reactions that are important in astrophysical environments, and the species involved in their hundreds [2]. As described by many research groups, species belonging to the polyyne