Water adsorption on Ti-doped silicon clusters

Hiroaki Kawamura, Vijay Kumar, Yoshiyuki Kawazoe

研究成果: Article査読

17 被引用数 (Scopus)

抄録

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.

本文言語English
論文番号193402
ページ(範囲)1-4
ページ数4
ジャーナルPhysical Review B - Condensed Matter and Materials Physics
70
19
DOI
出版ステータスPublished - 2004 11月

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学

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