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Structures and Fragmentations of Small Silicon Oxide Clusters by ab Initio Calculations

Wen-Cai LuAmes Laboratory U. S. Department of Energy and Department of Physics, Iowa State University, Ames, Iowa 50011 and Ames Laboratory U. S. Department of Energy and Department of Chemistry, Iowa State University, Ames, Iowa 50011Cai‐Zhuang WangAmes Laboratory U. S. Department of Energy and Department of Physics, Iowa State University, Ames, Iowa 50011 and Ames Laboratory U. S. Department of Energy and Department of Chemistry, Iowa State University, Ames, Iowa 50011Vân Hà NguyễnAmes Laboratory U. S. Department of Energy and Department of Physics, Iowa State University, Ames, Iowa 50011 and Ames Laboratory U. S. Department of Energy and Department of Chemistry, Iowa State University, Ames, Iowa 50011M. W. SchmidtAmes Laboratory U. S. Department of Energy and Department of Physics, Iowa State University, Ames, Iowa 50011 and Ames Laboratory U. S. Department of Energy and Department of Chemistry, Iowa State University, Ames, Iowa 50011M. S. GORDONAmes Laboratory U. S. Department of Energy and Department of Physics, Iowa State University, Ames, Iowa 50011 and Ames Laboratory U. S. Department of Energy and Department of Chemistry, Iowa State University, Ames, Iowa 50011Kai‐Ming HoAmes Laboratory U. S. Department of Energy and Department of Physics, Iowa State University, Ames, Iowa 50011 and Ames Laboratory U. S. Department of Energy and Department of Chemistry, Iowa State University, Ames, Iowa 50011

2003en

ABI

Annotatsiya

The structures, energies, and fragmentation stabilities of silicon oxide clusters SimOn, with m = 1−5, n = 1, 2m + 1, are studied systematically by ab initio calculations. New structures for nine clusters are found to be energetically more favorable than previously proposed structures. Using the ground state structures and energies obtained from our calculations, we have also studied fragmentation pathways and dissociation energies of the clusters. Our computational results show that the dissociation energy is strongly correlated with the O/Si ratio. Oxygen-rich clusters tend to have larger dissociation energies, as well as larger HOMO−LUMO gaps. Our calculations also show that SiO is the most abundant species in the fragmentation products.

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Identifikatorlar

DOI: 10.1021/jp027860h

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