Reaction dynamics of atomic hydrogen with the hydrogenated Si(001) (2×1) surface
Reaction dynamics of atomic hydrogen with the hydrogenated Si(001) (2×1) surface
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原子氢与氢化Si(001) (2×1)表面的反应动力学
DOI：
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发表时间：
1997
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通讯作者：
P. Kratzer
中科院分区：
文献类型：
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作者：
P. Kratzer
在经验势能面上用经典轨线计算方法模拟了理想Si（001）（2×1）单氢化物表面与气相原子氢反应生成分子氢的过程.除了直接的Eley-Rideal反应，观察到由“热前体”介导的反应和诱导的Homestrant分子的解吸。对于轻氢和氘之间的反应，反应截面很大，为25 A ~ 2，反应产物主要是HD，有几个百分比的混合物的均氘氢分子。分子的动能约为反应势能的0.8 eV，振动能和转动能分别为0.6 eV和0.3 eV。交换气相和吸附质中提供的同位素对截面和内能分布的影响很小。能量分布的细节有助于区分不同的反应机制。根据计算，...
The formation of molecular hydrogen from the reaction of an ideal Si(001) (2×1) monohydride surface with gas-phase atomic hydrogen is simulated using classical trajectory calculations on an empirical potential energy surface. Apart from a direct Eley-Rideal reaction, reactions mediated by a “hot precursor” and induced desorption of homonuclear molecules are observed. For a reaction between light hydrogen and deuterium, the reactive cross section is large, ∼25 A2, and the reaction product is mainly HD, with a few percent admixture of homonuclear hydrogen molecules. About 0.8 eV of the exothermicity of the reaction end up as kinetic energy of the molecules, while 0.6 eV and 0.3 eV are found in vibration and rotation, respectively. Exchanging the isotope offered in the gas-phase and in the adsorbate has a small effect on the cross section and internal energy distribution. Details of the energy distribution could help to distinguish between the different reaction mechanisms. On the basis of the calculations, ...