論文

査読有り
2017年10月14日

First-principles study of silicon-embedded Ni(110)

e-Journal of Surface Science and Nanotechnology
  • T. Fukuda
  • ,
  • I. Kishida

15
開始ページ
96
終了ページ
101
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1380/ejssnt.2017.96
出版者・発行元
Surface Science Society of Japan

First-principles total energy calculations were performed to investigate stable atomic structures for the displacive adsorption of silicon on the Ni(110) surface. Gibbs free energies were compared for 0-4 silicon atoms embedded into the top layer in a 2×2 unit for the Ni(110) surface. When a half monolayer of Si was embedded, the p(1×2) structure had the lowest energy, and the c(2×2) structure had only 13 meV/1×1 higher energy than the p(1×2) structure. By extending to a 4×2 unit, the c(4×2) structures had almost the same energy with the p(1×2) structure. Alternating Si-Ni chains along the close-packed [1¯10] row play an essential role to stabilize these structures. Si and Ni are alternatively aligned in separate [1¯10] rows forming a p(2×1) structure, which had 276 meV/1×1 higher energy than the p(1×2) structure. For the p(2×1) structure, unique one-dimensional electronic bands derived by the Si-3s states were formed along the [1¯10] direction.

リンク情報
DOI
https://doi.org/10.1380/ejssnt.2017.96
ID情報
  • DOI : 10.1380/ejssnt.2017.96
  • ISSN : 1348-0391
  • SCOPUS ID : 85032930076

エクスポート
BibTeX RIS