Methylchloride Adsorption on Si(001) — Electronic Properties

Martin Preuß (), Wolf G. Schmidt and F. Bechstedt
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Martin Preuß: Friedrich-Schiller-Universität, Computational Materials Science Group
Wolf G. Schmidt: Friedrich-Schiller-Universität, Computational Materials Science Group
F. Bechstedt: Friedrich-Schiller-Universität, Computational Materials Science Group

A chapter in High Performance Computing in Science and Engineering’ 04, 2005, pp 115-127 from Springer

Abstract: Abstract 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.

Keywords: Clean Surface; Grey Region; Surface Dipole; Ultrasoft Pseudopotentials; Adsorption Geometry (search for similar items in EconPapers)
Date: 2005
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-540-26589-4_13

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DOI: 10.1007/3-540-26589-9_13

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