Theoretical study of dissociative adsorption of Cl2 on the Al surface

Kunihiro Mitsutake, Jun Yamauchi, Akira Sakai, Masaru Tsukada

研究成果: Article査読

13 被引用数 (Scopus)

抄録

The dissociative adsorption of Cl2 molecules onto the Al(001) surface is investigated through theoretical calculation of the local-density-functional approach with ab initio norm-conserving pseudopotential method. The reaction path of dissociative adsorption is revealed, and it is found that there is no activation barrier in this process. From an analysis of the electronic states, it is found that the dissociative adsorption of Cl2 onto an Al surface proceeds spontaneously, with a charge transfer taking place from the Al surface to the antibonding state of the Cl2 molecule (3pσ* orbital) and is followed by ionic bond formation between the Al surface and the Cl atom.

本文言語English
ページ(範囲)106-112
ページ数7
ジャーナルSurface Science
324
2-3
DOI
出版ステータスPublished - 1995 2 10
外部発表はい

ASJC Scopus subject areas

  • 凝縮系物理学
  • 表面および界面
  • 表面、皮膜および薄膜
  • 材料化学

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