H/Cu和H/Ag中化学流的Newns-Anderson模型
Newns-Anderson model of chemicurrents in H/Cu and H/Ag
摘要：
本文用含时平均场Newns-Anderson模型研究了氢原子在铜和银（111）面上吸附引起的电子激发.通过拟合密度泛函理论计算得到模型的参数，允许计算吸附物和表面之间的电荷和能量转移，以及电子激发光谱。这些结果被用来直接与实验测量的化学电流，产生良好的协议的电流的大小和电流的H和D吸附的比率进行比较。
英文摘要：
The excitation of the electronic system induced by the adsorption of a hydrogen atom on the (111) surfaces of copper and silver is investigated using the time-dependent, mean-field Newns-Anderson model. Parameters for the model are obtained by fitting to density functional theory calculations, allowing the charge and energy transfer between adsorbate and surface to be calculated, together with the spectrum of electronic excitations. These results are used to make direct comparisons with experimental measurements of chemicurrents, yielding good agreement for both the magnitude of the current and the ratio of the currents for H and D adsorption.
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