The surface structure of a-Sn{100} and the effect of hydrogen adsorption
β Scribed by DP Woodruff; K. Horn
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 585 KB
- Volume
- 33
- Category
- Article
- ISSN
- 0042-207X
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π SIMILAR VOLUMES
We provide direct theoretical evidence for the existence of a strong coupling between the barrier for H2 dissociation and the structure of the Si( 100) surface. Our arguments are based on an ab initio calculation of the potential energy surface for the dissociation process. While adsorption on the b
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