DIPEPTIDE ADSORPTION ONSi(100)-2 × 1ASYMMETRIC SURFACE BY FIRST PRINCIPLES

Ethem Aktürk, Oğuz Gülseren, Handan Arkin and Tarik Çelik ()
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Ethem Aktürk: UNAM-Institute of Material Science and Nanotechnology, Bilkent University, Bilkent, Ankara, Turkey
Oğuz Gülseren: Department of Physics, Bilkent University, Bilkent, Ankara, Turkey
Handan Arkin: Department of Physics Engineering, Ankara University, Tandogan, Ankara, Turkey
Tarik Çelik: Turkish Academy of Sciences, Piyade Sok. No. 27, Çankaya, Ankara, Turkey

International Journal of Modern Physics C (IJMPC), 2010, vol. 21, issue 01, 97-106

Abstract: The adsorption of alanine dipeptide on aSi(100)-2 × 1asymmetric surface is studied by using pseudopotential plane wave approach based on Density Functional Theory (DFT). Adsorption energies for different surface sites of various conformations are calculated and the groove site is found to be energetically most favorable. We observed that the molecule-surface interactions might modify surface reconstruction: asymmetric surface dimers reconstruct to asymmetric dimers in opposite directions doubling the surface periodicity, which in turn gives the surface metallic properties.

Keywords: Peptide adsorption; Si(100)-2 × 1surface; Density Functional Theory; 68.43.Bc; 68.47.Fg; 68.47.Pe (search for similar items in EconPapers)
Date: 2010
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DOI: 10.1142/S0129183110015026

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