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• W1970693722 abstract "The relationship between the polarizability, stability, and the geometry of small-size silicon clusters has been investigated by the density functional theory methods. Results obtained at local density approximation/Vosko-Wilk-Nusair and general gradient approximation/BLYP levels with polarized even-tempered basis set of quadruple zeta quality are presented and compared with those obtained by the B3LYP method, as well as with the ab initio results in recent literature. We have found that the polarizability is directly related to the size of the energy gap between symmetry-compatible bonding and antibonding molecular orbitals, but not necessarily to the size of the HOMO-LUMO (highest occupied molecular orbital-lowest unoccupied molecular orbital) gap. Furthermore, we have defined two structural parameters, namely, the averaged Si-Si distances and the standard deviation of the Si-Si distances, which were found to correlate remarkably well with the binding energy of the clusters and the HOMO-LUMO gap, respectively. These straightforward correlations would, therefore, provide a means to predict the physical properties, in particular, the polarizability and the stability, simply based on the structural information of the cluster." @default.
• W1970693722 created "2016-06-24" @default.
• W1970693722 creator A5008530433 @default.
• W1970693722 creator A5079492213 @default.
• W1970693722 creator A5087630132 @default.
• W1970693722 date "2004-08-23" @default.
• W1970693722 modified "2023-10-06" @default.
• W1970693722 title "Between geometry, stability, and polarizability: Density functional theory studies of silicon clusters Sin (n=3–10)" @default.
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• W1970693722 doi "https://doi.org/10.1063/1.1768166" @default.
• W1970693722 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/15332893" @default.
• W1970693722 hasPublicationYear "2004" @default.
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