Methylchloride Adsorption on Si(001) — Electronic Properties
The adsorption on methylchloride (CH3Cl) on the Si(001) surface is studied by first-principles calculations using the gradient-corrected density-functional theory (DFT-GGA) together with ultrasoft pseudopotentials and a plane-wave basis set. The energetically favoured adsorption geometries are examined with respect to their bandstructures, surface dipoles and charge transfer characteristics.
KeywordsClean Surface Grey Region Surface Dipole Ultrasoft Pseudopotentials Adsorption Geometry
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