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Ordering of Si atoms on the ten-fold surface of the decagonal Al72Ni11Co17 quasicrystal

✍ Scribed by L. Leung; J. Ledieu; P. Unsworth; T.A. Lograsso; A.R. Ross; R. McGrath


Book ID
108279404
Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
766 KB
Volume
600
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