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Energetics And Electronic Structure Of Carbon Doped Aluminum Clusters, B. K. Rao, P. Jena

Physics Publications

The energetics and the electronic structure of AlnC clusters (n=3, 4, 5; 11, 12, 13) have been studied by a global optimization of their geometry without any symmetry constraint. The total energies of these clusters both in neutral and charged states are calculated using an all-electron basis and the generalized gradient approximation to the density functional theory. While Al4C and Al12C clusters share some characteristic features of closed shell structures, namely enhanced stability and low electron affinity compared to their neighboring sizes, their ionization potentials exhibit different behavior. These decrease steadily from Al3C to Al5C while that of Al12C is …