DIPEPTIDE ADSORPTION ON Si(100)-2 x 1 ASYMMETRIC SURFACE BY FIRST PRINCIPLES

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Aktürk E., Gülseren O., Arkin H., Çelik T.

INTERNATIONAL JOURNAL OF MODERN PHYSICS C, cilt.21, sa.1, ss.97-106, 2010 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 21 Sayı: 1
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1142/s0129183110015026
  • Dergi Adı: INTERNATIONAL JOURNAL OF MODERN PHYSICS C
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.97-106
  • Anahtar Kelimeler: Peptide adsorption, Si(100)-2 x 1 surface, Density Functional Theory, GLYCINE ADSORPTION, PEPTIDES, METHANOL, SI(001)
  • Ankara Üniversitesi Adresli: Evet

Özet

The adsorption of alanine dipeptide on a Si(100)-2 x 1 asymmetric 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.