Charged FeCn clusters: A comparison with TMCn+/TMCn- (TM = Sc, Ti, V, Co and Zn, n = 1-8) systems

The electronic and geometrical structures of the ground and excited states for the linear, fan and cyclic isomers of FeCn+andFeCn- (n = 1-8) compounds are calculated using the B3LYP method. A comparison of these results with the previously obtained for TMCn+/TMCn- (TM = Sc, Ti, V, Co and Zn) systems, is carried out. Quartet and sextet states are found the most stables for FeCn+ clusters. Linear FeCn- 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 FeCn+ isomers are more stable than adjacent n-even ones. For FeCn- 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 FeCn+/FeCn- clusters. Systematic trends of different properties are analyzed for TMCn+/TMCn- clusters.