Trioni M I, Fratesi G, Achilli S, Brivio G P
CNISM, UdR Milano-Bicocca, Via Cozzi 53, 20125 Milano, Italy.
J Phys Condens Matter. 2009 Jul 1;21(26):264003. doi: 10.1088/0953-8984/21/26/264003. Epub 2009 Jun 11.
Helium atom scattering (HAS) is the most important tool for surface science investigations. The analysis of helium scattering off a solid surface allows for a detailed analysis of its structural and dynamical properties. In this work we show how the dynamics of electron distributions at a metal surface can be investigated by HAS in the adiabatic approximation. First we examine the anticorrugating effect, namely the property of the He-surface potential of those metal systems in which the classical turning points of He beams are farther away from the surface layer at the bridge than at top sites. Anticorrugation for the system He/Cu(111) is examined in detail by a density functional theory (DFT) calculation and compared with the corrugating behaviour of He/Al(111). To explain such an effect the charge polarization of the system is crucial. Second we consider theoretically a surprising restricted diffusion result in the normal direction for Na adatoms on Cu(001) at coverages larger than 0.04 ML, obtained by measurements with spin polarized (3)He beams. From DFT calculations for this system a model for the description of the He-surface interaction based on the effective medium theory, which accounts for the observed phenomenon, is discussed. We show that the surface charge distribution probed by HAS is altered by the local concentration of the diffusing adatoms which is fluctuating with time and producing variations in the apparent height of the adatom measured by HAS. Our calculations demonstrate that such electronic dynamical rearrangements can be probed by the (3)He spin echo technique, which could be extended to other studies of surface electronic properties.
氦原子散射(HAS)是表面科学研究中最重要的工具。对固体表面氦散射的分析有助于详细分析其结构和动力学性质。在这项工作中,我们展示了如何在绝热近似下通过HAS研究金属表面电子分布的动力学。首先,我们研究反皱效应,即那些金属体系中氦表面势的性质,在这些体系中,氦束的经典转折点在桥位处比在顶位处离表面层更远。通过密度泛函理论(DFT)计算详细研究了He/Cu(111)体系的反皱效应,并与He/Al(111)的皱效应行为进行了比较。为了解释这种效应,体系的电荷极化至关重要。其次,我们从理论上考虑了一个令人惊讶的结果,即在覆盖度大于0.04 ML时,Cu(001)上的Na吸附原子在法线方向上存在受限扩散,这是通过自旋极化(3)He束测量得到的。从该体系的DFT计算出发,讨论了基于有效介质理论的He-表面相互作用描述模型,该模型解释了观察到的现象。我们表明,HAS探测到的表面电荷分布会因扩散吸附原子的局部浓度而改变,该浓度随时间波动,并导致HAS测量的吸附原子表观高度发生变化。我们的计算表明,这种电子动力学重排可以通过(3)He自旋回波技术探测到,该技术可扩展到其他表面电子性质的研究。