Physical adsorption: theory of van der Waals interactions between particles and clean surfaces.
Physical adsorption: theory of van der Waals interactions between particles and clean surfaces.
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DOI：
10.1103/physrevlett.112.106101
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发表时间：
2014-03
影响因子：
8.6
通讯作者：
Jianmin Tao;A. Rappe
中科院分区：
文献类型：
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作者：
Jianmin Tao;A. Rappe
颗粒与表面之间的货车范德华力（vdW）相互作用是研究物理吸附的关键。在这项工作中，我们开发了一种方法来计算的领导和高阶系数，描述的依赖vdW相互作用的高度以上的表面。我们发现，所提出的方法可以产生金属和半导体表面原子的vdW系数，平均绝对相对偏差约为5%。作为一个重要的应用，我们研究了稀有气体原子在贵金属表面的吸附能结合本方法，其中占的长程部分，半局域密度泛函理论（DFT），其中占的短程部分。这种结合DFT+vdW的方法产生的吸附能与实验非常吻合（5%）。这表明，本方法可以作为一个有用的色散校正密度泛函近似。
van der Waals (vdW) interactions between particles and surfaces are critical for the study of physical adsorption. In this work, we develop a method to calculate the leading- and higher-order coefficients, describing the dependence of vdW interaction on height above the surface. We find that the proposed method can produce the vdW coefficients for atoms on surfaces of metals and semiconductors, with a mean absolute relative deviation of about 5%. As an important application, we study the adsorption energies for rare-gas atoms on noble-metal surfaces by combining the present method, which accounts for the long-range part, with semilocal density functional theory (DFT), which accounts for the short-range part. This combined DFT+vdW approach yields adsorption energies in excellent agreement (5%) with experiments. This suggests that the present method may serve as a useful dispersion correction to density functional approximations.