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Chemisorbed states of atomic oxygen and its replacement by atomic hydrogen on the diamond (100)-(2×1) surface

✍ Scribed by M.Z. Hossain; T. Kubo; T. Aruga; N. Takagi; T. Tsuno; N. Fujimori; M. Nishijima


Book ID
117219771
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
304 KB
Volume
436
Category
Article
ISSN
0039-6028

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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