Water adsorption on Ti-doped silicon clusters

Hiroaki Kawamura, Vijay Kumar, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)

Abstract

Ab initio calculations have been performed on adsorption of H2O molecules on Ti-doped silicon clusters TiSin using the ultrasoft pseudopotential method within the generalized gradient approximation. Our results show that for n=13 and larger clusters adsorption of H2O on TiSin could be difficult due to low binding energies. All these clusters have cage structures with the metal atom surrounded by the silicon atoms. On the other hand, smaller clusters with n < 13 have the metal atom partially covered by Si atoms in a basket structure so that it is available for reaction with a water molecule. This leads to significantly higher binding energies of a water molecule on such clusters. These results are in excellent agreement with the available experimental data, which show significant decrease of H2O adsorption on clusters with n > 12.

Original languageEnglish
Article number193402
Pages (from-to)1-4
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume70
Issue number19
DOIs
Publication statusPublished - 2004 Nov 1

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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