An ab initio study of the electronic and
geometric structures of SimCn
+ cationic nanoclusters |
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Authors: | P Pradhan A K Ray |
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Institution: | (1) Department of Physics, The University of Texas at Arlington, P.O. Box 19059, Arlington, Texas 76019, USA |
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Abstract: | 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. |
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Keywords: | |
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