Molecular dynamics with combined quantum and empirical potentials: C2H2 adsorption on Si(100)
Molecular dynamics with combined quantum and empirical potentials: C2H2 adsorption on Si(100)
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结合量子势和经验势的分子动力学：C2H2 在 Si(100) 上的吸附
DOI：
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发表时间：
1993
期刊：
影响因子：
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通讯作者：
M. Frenklach
中科院分区：
文献类型：
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作者：
C. S. Carmer;B. Weiner;M. Frenklach
用经典的轨道计算方法研究了105K下乙炔与Si(100)表面二聚体位置的反应，并结合两种势能函数描述了模型表面不同区域的相互作用。基于半经验AM1哈密顿量的量子力学势被用来描述C2H2与部分硅表面之间的相互作用，而经验参数化势被用来扩展表面的尺寸并模拟周围硅原子的动力学。研究了乙炔直接在表面二聚体上方，以及来自不同二聚体的原子之间靠近不同位置的反应。在所有情况下，C2H2表面碰撞的结果由进入的分子所具有的平动能的量控制。具有高平动能的乙炔分子与硅二聚体反应，形成具有一个或两个Si-C键的表面物种。那些低转化率的分子。
Classical trajectory calculations were employed to study the reaction of acetylene with dimer sites on the Si(100) surface at 105 K. Two types of potential energy functions were combined to describe interactions for different regions of the model surface. A quantum mechanical potential based on the semiempirical AM1 Hamiltonian was used to describe interactions between C2H2 and a portion of the silicon surface, while an empirically parametrized potential was developed to extend the size of the surface and simulate the dynamics of the surrounding silicon atoms. Reactions of acetylene approaching different sites were investigated, directly above a surface dimer, and between atoms from separate dimers. In all cases, the outcome of C2H2 surface collisions was controlled by the amount of translational energy possessed by the incoming molecule. Acetylene molecules with high translational energy reacted with silicon dimers to form surface species with either one or two Si–C bonds. Those molecules with low transl...