偶氮苯在钴金属表面上的作用：色散范德华相互作用的作用
Azobenzene at Coinage Metal Surfaces: The Role of Dispersive van der Waals Interactions
摘要：
我们使用不同的半经验色散校正方案来评估长程范德华相互作用在典型的分子开关偶氮苯（C6 H5-N2-C6 H5）在钴金属表面Cu（111），Ag（111）和Au（111）上的吸附中的作用。与之前的密度泛函理论结果相比，采用半局域交换和关联泛函，我们得到了部分相当大的变化计算的吸附几何和能量。由不同方案提供的结果中令人不安的分散在很大程度上归因于半经验校正表达式中的阻尼函数的未知形式。使用苯吸附的同类问题作为连接与实验的车辆，我们谨慎地得出结论，在金属表面的分散相互作用的帐户提供的各种计划是在正确的球场，与最近，一般的计划可能会overbind。
英文摘要：
We use different semi-empirical dispersion correction schemes to assess the role of long-range van der Waals interactions in the adsorption of the prototypical molecular switch azobenzene (C6H5-N2-C6H5) at the coinage metal surfaces Cu(111), Ag(111) and Au(111). Compared to preceding density-functional theory results employing a semi-local exchange and correlation functional we obtain partly sizable changes of the computed adsorption geometry and energetics. The discomforting scatter in the results provided by the different schemes is largely attributed to the unknown form of the damping function in the semi-empirical correction expression. Using the congeneric problem of the adsorption of benzene as a vehicle to connection with experiment, we cautiously conclude that the account of dispersive interactions at the metal surfaces provided by the various schemes is in the right ballpark, with the more recent, general schemes likely to overbind.
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