Structures and properties of the tin-doped carbon clusters SnCn/SnCn+/SnCn-(n = 1-10)

摘要

A systemic density functional theory study of the tin-doped carbon clusters SnCn/SnCn+,/SnCn- (n = 1-10) has been carried out using B3LYP method with TZP+ basis set. For each species, the electronic states, relative energies and geometries of various isomers are reported. Except for smaller SnC2, and the largest SnC10/SnC10+ , the Sn-terminated linear or quasi-linear isomer is the most stable structure for SnCn /SnCn+ /SnCn- clusters. The electronic ground state is alternate between (3)Sigma (for n-odd member) and (1)Sigma (for the n-even member) for linear SnCn and invariably (2)Pi for linear SnCn and SnCn-, except for SnC/SnC+/SnC-,SnC2/SnC2+, SnC4+, SnC6+ and SnC10/SnC10+. The incremental binding energy diagrams show that strong even-odd alternations in the cluster stability exist for both neutral SnCn+, and anionic SnCn-, with their n-even members being much more stable than the corresponding odd n - 1 and n + 1 ones, while for cationic SnCn+, the alternation effect is less pronounced. These parity effects also reflect in the ionization potential and electron affinity curves. By comparing with the fragmentation energies accompanying various channels, the most favorable dissociation channel for each kind of the SnCn /SnCn+ /SnCn- clusters are given. All these results are very similar to those obtained previously for the PbCn /PbCn+ /PbCn- clusters. (c) 2007 Elsevier B.V. All rights reserved.