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

Date
2012
Authors
Dee, Douglas Martin
Journal Title
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Volume Title
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Abstract

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.

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Keywords
Carbon, Chemical, Cluster, Quantum
Citation
Department
Chemistry