Ab initio study of the adsorption of In on the Si(001)-(2 x 2) surface

Ciftci Y., Cakmak M., Srivastava G., Colakoglu K.

SURFACE SCIENCE, vol.507, pp.23-28, 2002 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 507
  • Publication Date: 2002
  • Doi Number: 10.1016/s0039-6028(02)01169-x
  • Journal Name: SURFACE SCIENCE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.23-28
  • Gazi University Affiliated: Yes


The adsorption of In on the Si(0 0 1)-(2 x 2) surface is studied, based upon ab initio pseudo-potential calculations. Of the two possible orientations for the In ad-dimers adsorption sites on this Surface, viz. In ad-dimers parallel to the underlying Si dimer (model 1) and In ad-dimers orthogonal to the underlying Si dimer (model 11), we find model I to be energetically more favourable by I eV/ad-dimer. For model 1, the Si-Si dimer becomes symmetric with an elongated bond length of 2.41 Angstrom, and the In-In dimer is also essentially symmetric with a bond length of 2.74 Angstrom. The Si-Si dimer bond length is somewhat bigger than the covalent diameter for Si while the In-In bond length is somewhat shorter than the atomic diameter for In. The calculated surface electronic structure and orbital bonding results support the available angle-resolved photoemission and scanning tunnelling spectroscopy measurements. (C) 2002 Elsevier Science B.V. All rights reserved.