Configuration interaction calculations on the cyclic carbon clusters C₈, C₁₀, Pt@C₈ and Pt@C₁₀ and their anionic forms

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• 作者：Douglas M. Dee ; Walter C. Ermler
• 关键词：Configuration interaction ; Carbon clusters ; Metal encaged clusters ; Cluster structure ; Cluster geometry
• 刊名：Computational and Theoretical Chemistry
• 出版年：15 February, 2014
• 年：2014
• 卷：1030
• 期：Complete
• 页码：33-37
• 全文大小：608 K

文摘

Ab initio single plus double excitations configuration interaction calculations in the context of relativistic effective core potentials are reported for C₈, C₁₀, Pt@C₈ and Pt@C₁₀ clusters in their neutral and ionic forms. The predicted geometries of cyclic and correctly justify double coincidence mass spectra results as compared to linear and . The effects of Pt encapsulation in these clusters are discussed in terms of binding energies and equilibrium geometries. The Pt@C₈ and Pt@C₁₀ clusters have binding energies of 1662 kJ/mol and 2200 kJ/mol, respectively. Binding energies for Pt encapsulation are only favorable for the doubly charged carbon clusters, indicating that stable Pt encapsulation only occurs for the and clusters.