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Tuning dispersion correction in DFT-D2 for metal-molecule interactions: A tailored reparameterization strategy for the adsorption of aromatic systems on Ag(111)
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2018-01-03 , DOI: 10.1016/j.cplett.2018.01.005
Eduardo Schiavo , Ana B. Muñoz-García , Vincenzo Barone , Andrea Vittadini , Maurizio Casarin , Daniel Forrer , Michele Pavone

Common local and semi-local density functionals poorly describe the molecular physisorption on metal surfaces due to the lack of dispersion interactions. In the last decade, several correction schemes have been proposed to amend this fundamental flaw of Density Functional Theory (DFT). Using the prototypical case of aromatic molecules adsorbed on Ag(111), we discuss the accuracy of different dispersion-correction methods and present a reparameterization strategy for the simple and effective DFT-D2. For the adsorption of different aromatic systems on the same metallic substrate, good results at feasible computational costs are achieved by means of a fitting procedure against MP2 data.



中文翻译:

调整DFT-D2中用于金属-分子相互作用的色散校正:一种针对Ag(111)吸附芳族体系的量身定制的重新参数化策略

由于缺乏分散相互作用,常见的局部和半局部密度泛函无法很好地描述金属表面上的分子物理吸附。在过去的十年中,已经提出了几种校正方案来修正密度泛函理论(DFT)的这一基本缺陷。使用吸附在Ag(111)上的芳香族分子的原型案例,我们讨论了不同色散校正方法的准确性,并提出了简单有效的DFT-D2的重新参数化策略。为了将不同的芳族体系吸附在同一金属基材上,通过针对MP2数据的拟合程序,可以在可行的计算成本下获得良好的结果。

更新日期:2018-01-04
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