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Mechanism of H2S molecule adsorption on the GaAs(100) surface:Ab initioquantum-chemical analysis

โœ Scribed by M. V. Lebedev

Book ID
111445174
Publisher
SP MAIK Nauka/Interperiodica
Year
2006
Tongue
English
Weight
202 KB
Volume
48
Category
Article
ISSN
1063-7834

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The adsorption of atomic hydrogen on the reconstructed Si ( lOO)-2 x I surface is studied using embedded Si clusters as models of an extended Si surface. Analytic gradients of generalized valence bond (GVB) wavefunctions are used to predict equilibrium structures and harmonic vibrational frequencies