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On The Electronic And Geometric Structure Properties Of Silicon-germanium Nanoclusters: A Hybrid Density Functional Theoretic Study

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On The Electronic And Geometric Structure Properties Of Silicon-germanium Nanoclusters: A Hybrid Density Functional Theoretic Study

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dc.contributor.author Duesman, Sarah Elizabeth en_US
dc.date.accessioned 2012-04-11T20:57:00Z
dc.date.available 2012-04-11T20:57:00Z
dc.date.issued 2012-04-11
dc.date.submitted January 2011 en_US
dc.identifier.other DISS-11342 en_US
dc.identifier.uri http://hdl.handle.net/10106/9596
dc.description.abstract Hybrid density functional theory has been used to study the electronic and geometric structure properties of silicon-germanium nanoclusters containing up to eight atoms. The hybrid functional used is Becke's three-parameter exchange functional with the exchange-correlation functional of Lee, Yang, and Parr (B3LYP). A large 6-311G(3df,3pd) basis set as implemented in the suite of software Gaussian 03/09 has been used for accurate determinations of all properties of the SimGen (m + n [lesser or equal to] 8) nanoclusters. For each cluster, various different isomers have been studied to arrive at a global minimum energy structure, and for each of these isomers we report our results on bond lengths, symmetry group, electronic state, binding energy per atom, HOMO-LUMO gap, and dipole moment. We also report results on vertical ionization potential, adiabatic ionization potential, vertical electron affinity, and adiabatic electron affinity. Results have been compared with available experimental results. Finally, for the lowest energy isomers, harmonic frequencies, fragmentation energies, average coordination numbers, and Mulliken atomic charges have been calculated. en_US
dc.description.sponsorship Ray, Asok en_US
dc.language.iso en en_US
dc.publisher Physics en_US
dc.title On The Electronic And Geometric Structure Properties Of Silicon-germanium Nanoclusters: A Hybrid Density Functional Theoretic Study en_US
dc.type M.S. en_US
dc.contributor.committeeChair Ray, Asok en_US
dc.degree.department Physics en_US
dc.degree.discipline Physics en_US
dc.degree.grantor University of Texas at Arlington en_US
dc.degree.level masters en_US
dc.degree.name M.S. en_US

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