An Ab Initio quantum chemical study of cyclic carbon clusters carbon-8 and carbon-10 and their dianionic forms encapsulating a platinum atom

Ab Initio quantum mechanical computations at the configuration interaction (CI) level including single and double excitations are performed on C8, C10, Pt C8 and Pt C10 both neutral and ionic forms. This work reports the effect of Pt encapsulation in these clusters, in terms of binding affinities and geometries. The Pt C 8 and Pt C10 clusters have binding affinities of 5900 kJ/mol and 7900 kJ/mol, respectively. Pt encapsulation only occurs for dianionic carbon clusters.