Structures and properties of the tin-doped carbon clusters [formula omitted

Abstract

A systemic density functional theory study of the tin-doped carbon clusters SnC n / SnC n + / SnC n - ( 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 SnC 2 and the largest SnC 10 / SnC 10 + , the Sn-terminated linear or quasi-linear isomer is the most stable structure for SnC n / SnC n + / SnC n - clusters. The electronic ground state is alternate between 3Σ (for n-odd member) and 1Σ (for the n-even member) for linear SnC n and invariably 2Π for linear SnC n + and SnC n - , except for SnC/SnC +/SnC −, SnC 2 / SnC 2 + , SnC 4 + , SnC 6 + and SnC 10 / SnC 10 + . The incremental binding energy diagrams show that strong even–odd alternations in the cluster stability exist for both neutral SnC n and anionic SnC n - , with their n-even members being much more stable than the corresponding odd n − 1 and n + 1 ones, while for cationic SnC n + , 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 SnC n / SnC n + / SnC n - clusters are given. All these results are very similar to those obtained previously for the PbC n / PbC n + / PbC n - clusters.