Nitridation of Si(100)-( 2×1) Surface by NH3: A Quantum Chemical Cluster Model Study

X. Xu, S.-Y. Kang, and T. Yamabe
Phys. Rev. Lett. 88, 076106 – Published 5 February 2002
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Abstract

Based on density functional cluster model calculations, we present the first detailed mechanisms for the complete decomposition of NH3 to NHx(a) ( x=02) on the Si(100)-( 2×1) surface. Three kinds of elementary processes, namely, N-H bond cleavage, NHx(a) insertion into the Si-Si surface dimer bond or backbond, and H2 libration, are investigated. A plausible microscopic mechanism for the nitridation of Si(100)-( 2×1) surface by NH3 is proposed.

  • Received 30 October 2001

DOI:https://doi.org/10.1103/PhysRevLett.88.076106

©2002 American Physical Society

Authors & Affiliations

X. Xu1,2,3,*, S.-Y. Kang1, and T. Yamabe2,†

  • 1Department of Molecular Engineering, Kyoto University, Kyoto 606-8501, Japan
  • 2Institute for Fundamental Chemistry, 34-4 Takano-Nishihiraki-cho, Sakyo-ku, Kyoto 606-8103, Japan
  • 3State Key Laboratory for Physical Chemistry of Solid Surfaces, Department of Chemistry, Institute of Physical Chemistry, Xiamen University, Xiamen 361005, China

  • *Corresponding author.Email address: xinxu@xmu.edu.cn
  • Corresponding author.Present address: Nagasaki Institute of Applied Science, 536 Aba-machi, Nagasaki 851-0193, Japan.Email address: yamabe@office.nias.ac.jp

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Vol. 88, Iss. 7 — 18 February 2002

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