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首页> 外文期刊>Physica Scripta: An International Journal for Experimental and Theoretical Physics >The effect of phonon modes on the D_2(v=0, j=0)-Cu(111) scattering processes
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The effect of phonon modes on the D_2(v=0, j=0)-Cu(111) scattering processes

机译：声子模对D_2（v = 0，j = 0）-Cu（111）散射过程的影响

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摘要

We include the phonon modes originating from the three layers of Cu(111) surface atoms on the dynamics of incoming molecular [D_2(v, j)] degrees of freedom (DOFs) through a mean-field approach, where the surface temperature is incorporated into the effective potential by considering the Bose-Einstein probability factor for the initial state distribution of the surface modes calculated within the harmonic approximation. Such a time- and temperature-dependent effective Hamiltonian is further subdivided assuming a weak coupling between two sets of molecular DOFs, namely (x, y, z, Z) and (X, Y), respectively, in particular, to reduce the computational cost, and the corresponding coupled quantum dynamical equations of motion have been formulated in terms of the time-dependent discrete variable representation (TDDVR) approach. We demonstrate the applicability of the TDDVR method to investigate the collision of H_2(v, j) on the Cu(100) surface by calculating the reaction probabilities and scattering cross-sections. Calculated results for the D_2(v=0, j=0)-Cu(111) system show that the phonon modes affect the state-to-state transition probabilities of the scattered D_2 molecule substantially and chemisorption-physisorption processes noticeably.
机译：我们通过平均场方法将源自三层Cu（111）表面原子的声子模式包括在传入分子[D_2（v，j）]自由度（DOFs）动力学上，并结合了表面温度通过考虑Bose-Einstein概率因子来确定有效势，该概率因子用于在谐波近似内计算的表面模态的初始状态分布。假设两个分子自由度分别为（x，y，z，Z）和（X，Y）之间的耦合较弱，则可以进一步细分这种与时间和温度相关的有效哈密顿量，以减少计算量成本，并根据时变离散变量表示法（TDDVR）制定了相应的耦合运动量子动力学方程。通过计算反应概率和散射截面，我们证明了TDDVR方法用于研究H_2（v，j）在Cu（100）表面上的碰撞的适用性。 D_2（v = 0，j = 0）-Cu（111）体系的计算结果表明，声子模式实质上影响了分散的D_2分子的状态转换概率，并显着影响化学吸附-物理吸附过程。

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