Theoretical Investigation of the Reaction Pathway of O Atom on Si(001)-(2x1)
Theoretical Investigation of the Reaction Pathway of O Atom on Si(001)-(2x1)
复制标题
O原子在Si(001)-(2x1)上反应路径的理论研究
DOI：
10.1021/jp102883c
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发表时间：
2010
期刊：
影响因子：
3.7
通讯作者：
et al
中科院分区：
文献类型：
--
作者：
S. Ohno;K. Shudo;K. Ohno;et al
用Si9H12+O体系模拟了O原子与Si(001)-(2×1)反应初始步骤的结构、能量和机理特征。采用基于SHS算法的势能面全局反应路径映射(GRRM)技术，对过渡态结构(TSS)、平衡结构(EQs)以及离解通道(DC)进行了系统的搜索。前六个低能结构与已知的氧在Si(001)-(2×1)二聚体上吸附的结构模型一致。其他具有较高能量的结构可以很好地解释为导致高温下发生迁移/解离的反应路径的中间体。
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.