Ab initio study of the adsorption of In on the Ge(001) surface


ÇAKMAK M., Srivastava G.

SURFACE SCIENCE, vol.566, pp.931-936, 2004 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 566
  • Publication Date: 2004
  • Doi Number: 10.1016/j.susc.2004.06.030
  • Journal Name: SURFACE SCIENCE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.931-936
  • Gazi University Affiliated: Yes

Abstract

Using first-principles total-energy calculations, we have studied the adsorption of In on the Ge(001)-(2x2) and partially H-passivated Ge(001)-(2x4) surface. We have used two possible orientations for the In ad-dimers adsorption on this surface: (i) the In ad-dimers parallel to the underlying Ge dimers (Model I) and (ii) the In ad-dimers orthogonal to the underlying Ge dimer (Model II). For the Ge(001)-(2x2) surface, we have found that the In ad-dimers parallel model (Model I) is energetically favourable by 0.46 eV/ad-dimer compared to the In ad-dimers orthogonal model (Model II). It is comparable with the value of 0.37 eV/ad-dimer, calculated by Takeuchi using first-principles total-energy calculations. For the partially H-passivated Ge(001)-(2x4) surface, we have found that Model I is energetically favourable by 1.97 eV/ad-dimer compared to Model II. We have also presented a discussion of the electronic states for the energetically favourable structures. (C) 2004 Published by Elsevier B.V.