Mechanism of H 2 desorption from H-terminated Si(001) surfaces

T. Watanabe*, T. Hoshino, I. Ohdomari


研究成果: Article査読

8 被引用数 (Scopus)


Semiempirical molecular orbital calculations were performed to investigate the mechanism of H 2 desorption from dihydride species on Si(001) surfaces. The lowest energy pathways were calculated with respect to three different mechanisms which have been proposed previously. We performed additional calculations under the different H coverage conditions to examine the dependence of activation energy on the varieties of surrounding hydride species. The new transition state structure was obtained by the calculation of the recombinative desorption of two H atoms from adjacent Si dihydrides. We have found that the activation barrier of the recombinative desorption mechanism was the lowest of all and it was hardly influenced no matter what the surrounding hydride species is.

ジャーナルApplied Surface Science
出版ステータスPublished - 1997 6月 2

ASJC Scopus subject areas

  • 化学一般
  • 凝縮系物理学
  • 物理学および天文学一般
  • 表面および界面
  • 表面、皮膜および薄膜


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