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Density functional theory calculations have been performed to determine the adsorption site of carbon at the Si(111):As and Si(111):H surfaces at different coverages. The As- and H-passivated surfaces were simulated by replacing the topmost Si layer by As or by saturating the Si dangling bonds with hydrogen atoms, respectively. Different high symmetry sites were considered. Carbon was placed successively...
Arsenic deposited on Ge(100) has been investigated by means of ab initio LDA calculations. The results support a previous interpretation of photoemission data in terms of symmetric As dimers. Additional new surface states have been found in an energy range not investigated experimentally. Upon adsorption of hydrogen the As dimer bonds become much weaker, resulting in an essentially increased As–As...
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