Na单体和二聚体在Ar（001）衬底上的沉积动力学
Deposition dynamics of Na monomers and dimers on an Ar(001) substrate
摘要：
我们研究沉积动力学的Na和Na $_2$在Ar衬底上，两个物种的中性以及带电。该体系采用含时密度泛函理论描述Na价电子，采用分子动力学处理Na核、Ar原子及其动力学极化率。我们探讨了钠电荷和初始动能碰撞钠系统的影响。我们发现，中性钠被捕获到一个松散的结合吸附态足够低的冲击能量。带电单体被更有效地捕获，阳离子Na $^+$甚至渗透到表面层。对于带电的二聚体，我们得到不同的最终构型，这取决于过程，Na $_2^+$作为整体的直接沉积，或顺序沉积。在任何情况下，电荷显著地放大基质的激发，特别是在Ar偶极子侧。电荷的存在还增强了与表面的结合，并有利于较大化合物的积累。
英文摘要：
We study deposition dynamics of Na and Na$_2$ on an Ar substrate, both species neutral as well as charged. The system is modeled by a hierarchical approach describing the Na valence electrons by time-dependent density-functional theory while Na core, Ar atoms and their dynamical polarizability are treated by molecular dynamics. We explore effects of Na charge and initial kinetic energy of the impinging Na system. We find that neutral Na is captured into a loosely bound adsorbate state for sufficiently low impact energy. The charged monomers are more efficiently captured and the cation Na$^+$ even penetrates the surface layer. For charged dimers, we come to different final configurations depending on the process, direct deposit of Na$_2^+$ as a whole, or sequential deposit. In any case, charge dramatically amplifies the excitation of the matrix, in particular at the side of the Ar dipoles. The presence of a charge also enhances the binding to the surface and favours accumulation of larger compounds.
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