Abstract
The adsorption of one monolayer S atoms on ideal Si(100) surfaceis studied by using the self-consistent tight binding linear muffin-tinorbital method. Energies of adsorption systems of S atoms on differentsites are calculated. It is found that the adsorbed S atoms are morefavorable on B1 site (bridge site) with a distance 0.131 nm above the Sisurface. The S, Si mixed layer might exist at S/Si(100) interface.The layer projected density of states are calculated and compared withthat of the clean surface. The charge transfers are also investigated.
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