Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 130, Issue 13, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3080549
Keywords
binding energy; density functional theory; dissociation energies; genetic algorithms; orbital calculations; polarisability; silicon compounds
Funding
- University of Buenos Aires
- Argentinean CONICET
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In this paper we found the most stable structures of silicon-oxide clusters of Si6Om (m=1-11) by using the genetic algorithm. In this work the genetic algorithm uses a semiempirical energy function, MSINDO, to find the best cluster structures of Si6Om (m=1-11). The best structures found were further optimized using the density functional theory. We report the stable geometries, binding energies, lowest unoccupied molecular orbital-highest occupied molecular orbital gap, dissociation energies for the most favorable fragmentation channels and polarizabilities of Si6Om (m=1-11). For most of the clusters studied here we report structures not previously found using limited search approaches on common structural motifs.
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