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Ab initio explanation of the apparent violation of detailed balance for H2 adsorption/desorption from Si(100)

โœ Scribed by Michelle R. Radeke; Emily A. Carter


Book ID
116068639
Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
453 KB
Volume
355
Category
Article
ISSN
0039-6028

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๐Ÿ“œ SIMILAR VOLUMES


Adsorption of hydrogen atoms on the Si(1
โœ Christine J. Wu; Emily A. Carter ๐Ÿ“‚ Article ๐Ÿ“… 1991 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 558 KB

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