Charged FeC n clusters: A comparison with [formula omitted] (TM = Sc, Ti, V, Co and Zn, n = 1–8) systems

Abstract

The electronic and geometrical structures of the ground and excited states for the linear, fan and cyclic isomers of FeC n + and FeC n - ( n = 1–8) compounds are calculated using the B3LYP method. A comparison of these results with the previously obtained for TMC n + / TMC n - (TM = Sc, Ti, V, Co and Zn) systems, is carried out. Quartet and sextet states are found the most stables for FeC n + clusters. Linear FeC n - clusters prefer doublet and quartet ground states, whereas for cyclic and fan isomers the most stables are quartet and sextet ones. n-odd linear, fan, and cyclic FeC n + isomers are more stable than adjacent n-even ones. For FeC n - clusters the opposite trend is found for linear and fan structures, whereas for cyclic isomers the relative stability decreases along the series. In general linear isomers are the most stable conformations for FeC n + / FeC n - clusters. Systematic trends of different properties are analyzed for TMC n + / TMC n - clusters.