Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters
In this paper we found the most stable structures of silicon-oxide clusters of Si6 Om (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 Si6 Om (m=1-11). The best structures found were furth...
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| Autores principales: | , , |
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2009
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v130_n13_p_Caputo http://hdl.handle.net/20.500.12110/paper_00219606_v130_n13_p_Caputo |
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| Sumario: | In this paper we found the most stable structures of silicon-oxide clusters of Si6 Om (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 Si6 Om (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 Si6 Om (m=1-11). For most of the clusters studied here we report structures not previously found using limited search approaches on common structural motifs. © 2009 American Institute of Physics. |
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