Theoretical Investigation of the Reaction Pathway of O Atom on Si(001)-(2 × 1)

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• 作者：Shin-ya Ohno ; Ken-ichi Shudo ; Masatoshi Tanaka ; Satoshi Maeda ; Koichi Ohno
• 刊名：Journal of Physical Chemistry C
• 出版年：2010
• 出版时间：September 23, 2010
• 年：2010
• 卷：114
• 期：37
• 页码：15671-15677
• 全文大小：279K
• 年卷期：v.114,no.37(September 23, 2010)
• ISSN：1932-7455

文摘

Structural, energetic, and mechanistic features of the initial steps of the reaction of an O atom with Si(001)-(2 × 1) were modeled by the use of a Si₉H₁₂ + O system. Transition state structures (TSs) and equilibrium structures (EQs) as well as dissociation channels (DCs) were systematically searched using a global reaction route mapping (GRRM) technique on the potential energy surface (PES) based on the scaled hypersphere search (SHS) algorithm. The first six low-energy structures were consistent with known structure models for oxygen adsorption on the dimer of Si(001)-(2 × 1). Other structures with higher energies could be well interpreted as intermediates leading toward reaction paths for migration/dissociation occurring at high temperatures.