Journal of the Semiconductor & Display Technology (반도체디스플레이기술학회지)

The Korean Society Of Semiconductor & Display Technology (한국반도체디스플레이기술학회)
권호 표지

Interaction of acetone molecule on Si(001) surface: A theoretical study

Si(001) 표면과 acetone 분자의 상호작용에 대한 이론적 연구

  • Baek, Seung-Bin (Department of Materials Engineering, Korea University of Technology and Education) ;
  • Kim, Dae-Hee (Department of Materials Engineering, Korea University of Technology and Education) ;
  • Kim, Yeong-Cheol (Department of Materials Engineering, Korea University of Technology and Education)
  • 백승빈 (한국기술교육대학교 신소재공학과) ;
  • 김대희 (한국기술교육대학교 신소재공학과) ;
  • 김영철 (한국기술교육대학교 신소재공학과)
  • Published : 2008.09.30
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Abstract

We study the interaction of acetone molecule $[(CH_3)_2CO]$ on Si(001) surface using density functional theory. An acetone molecule is adsorbed on a Si atom of the Si dimer of the Si(001) surface. The adsorption of the acetone molecule on the Si atom at lower height between the two Si atoms of the dimer is more favorable than that on the Si atoms at upper height. Then we calculate an energy variation of dissociation and four-membered ring structures of the acetone molecule adsorbed on the Si surface. Total energy difference between the two structures is about 0.05 eV, indicating that the two structures are almost equally stable. Energy barrier exists when a hydrogen atom is dissociated and adsorbed on the other Si atom of the dimer, while energy barrier does not exist when the adsorbed acetone molecule changes to four-membered ring structure, except for the rotation of the acetone molecule along z-direction. Therefore, four-membered ring structure is kinetically more favorable than the dissociation structure when the acetone molecule is adsorbed on the Si(001) surface.

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