An ab initio study of the electronic and geometric structures of SimCn+ cationic nanoclusters
Department of Physics, The University of Texas at Arlington, P.O. Box 19059, Arlington, Texas, 76019, USA
Corresponding author: a firstname.lastname@example.org
Revised: 18 September 2005
Published online: 20 December 2005
The theoretical formalism of local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn+ (1≤m, n ≤4) cationic clusters. An all electron 6-311++G** basis set has been used and complete geometry optimizations of different possible structures for a specific cluster have been carried out. Binding energies, relative energies, fragmentation energies, vibrational frequencies, and adiabatic ionization potentials of the optimized clusters have been investigated and reported in detail. Results have been compared with other experimental and theoretical results available in the literature.
PACS: 31.10.+z – Theory of electronic structure, electronic transitions, and chemical binding / 31.15.Ar – Ab initio calculations / 31.15.Ew – Density-functional theory / 36.40.Qv – Stability and fragmentation of clusters
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2005