Density functional theory study of Pt-induced Ge(001) reconstructions

Danny E. P. Vanpoucke*, Geert Brocks

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

16 Citations (Web of Science)

Abstract

Pt deposited on a Ge(001) surface spontaneously forms nanowire arrays. These nanowires are thermodynamically stable and can be hundreds of atoms long. The nanowires only occur on a reconstructed Pt-Gesurface where they fill the troughs between the dimer rows on the surface. This unique connection between the nanowires and the underlying substrate make a thorough understanding of the latter necessary for understanding the growth of the nanowires. In this paper we study possible surface reconstructions containing 0.25 and 0.5 of a monolayer of Pt. Comparison of calculated scanning tunneling microscope (STM) images to experimental STM images of the surface reconstruction reveal that the Pt atoms are located in the top layer, creating a structure with rows of alternating Pt-Ge and Ge-Ge dimers in a c(4 x 2) arrangement. Our results also show that Pt atoms in the second or third layer cannot be responsible for the experimentally observed STM images.

Original languageEnglish
Article number035333
Number of pages14
JournalPhysical Review B
Volume81
Issue number3
DOIs
Publication statusPublished - Jan 2010
Externally publishedYes

Keywords

  • SCANNING-TUNNELING-MICROSCOPY
  • INITIO MOLECULAR-DYNAMICS
  • AUGMENTED-WAVE METHOD
  • SI(001) SURFACE
  • ELECTRON-DIFFRACTION
  • GE(100) SURFACE
  • GROWTH

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