Department of Chemistry, Imperial College London, South Kensington, London, UK.
J Phys Condens Matter. 2010 Aug 4;22(30):304011. doi: 10.1088/0953-8984/22/30/304011. Epub 2010 Jul 13.
Diffraction intensities of a molecular He beam scattered off the clean and water-covered ZnO(1010) surface have been simulated using a new potential model in conjunction with the close-coupling formalism. The effective corrugation functions for the systems He-H2O/ZnO(1010) and He-H2O/ZnO(1010) have been obtained from density functional theory calculations within the Esbjerg-Nørskov approximation. Using these data a potential model is constructed consisting of a corrugated Morse potential at small He-surface distances and a semiempiric attractive part at larger distances. The diffraction patterns obtained from close-coupling calculations agree with the experimental data within about 10%, which opens the possibility to simulate He diffraction from surfaces of any structural complexity and to verify surface and adsorbate structures proposed theoretically by employing this kind of analysis.
利用一种新的势能模型结合密耦理论，对纯净的和被水覆盖的 ZnO(1010) 表面散射的分子 He 束的衍射强度进行了模拟。利用 Esbjerg-Nørskov 近似的密度泛函理论计算，获得了系统 He-H2O/ZnO(1010)和 He-H2O/ZnO(1010)的有效粗糙函数。使用这些数据构建了一个势能模型，该模型在 He-表面距离较小时由一个粗糙的 Morse 势组成，而在较大距离时由一个半经验的吸引部分组成。密耦计算得到的衍射模式与实验数据的吻合度约为 10%，这为模拟任何结构复杂性的表面的 He 衍射以及通过这种分析来验证理论上提出的表面和吸附物结构提供了可能性。
