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Methylchloride Adsorption on Si(001) — Electronic Properties

  • Martin Preuß
  • Wolf G. Schmidt
  • F. Bechstedt
Conference paper

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 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 2005

Authors and Affiliations

  • Martin Preuß
    • 1
  • Wolf G. Schmidt
    • 1
  • F. Bechstedt
    • 1
  1. 1.Computational Materials Science GroupFriedrich-Schiller-UniversitätJenaGermany

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