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@C₈ and Pt@C₁₀ clusters have binding affinities of 5900 kJ/mol and 7900 kJ/mol, respectively. Pt encapsulation only occurs for dianionic carbon clusters.