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首页> 外文期刊>Physical review >Analysis of van der Waals density functional components: Binding and corrugation of benzene and C_(60) on boron nitride and graphene
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Analysis of van der Waals density functional components: Binding and corrugation of benzene and C_(60) on boron nitride and graphene

机译：Van der Waals密度泛函的分析：苯和C_（60）在氮化硼和石墨烯上的结合和起皱

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摘要

The adsorption of benzene and C60 on graphene and boron nitride is studied using density functional theory with the van der Waals density functional (vdW-DF). By comparing these systems we can systematically investigate their adsorption nature and differences between the two functional versions vdW-DF1 and vdW-DF2. The bigger size of the C60 molecule makes it bind stronger to the surface than benzene, yet the interfaces between the molecules and the sheets are similar in nature. The binding separation is more sensitive to the exchange variant used in vdW-DF than to the correlation version. This result is related to the exchange and correlation components of the potential energy curve. We show that a moderate dipole forms for C60 on graphene, unlike for the other adsorption systems. We find that the corrugation (at the atomic scale) is very sensitive to the variant or version of vdW-DF used, in particular, the exchange. Further, we show that this sensitivity arises indirectly through the shift in binding separation caused by changing the vdW-DF variant. Based on our results, we suggest a concerted theory-experiment approach to assess the exchange and correlation contributions to physisorption. Using DFT calculations, the corrugation can be linked to the optimal separation, allowing us to extract the exchange-correlation part of the adsorption energy. Molecules with the same interfaces to the surface, but different geometries, can in turn cast light on the role of van der Waals forces.
机译：利用范德华密度泛函（vdW-DF），利用密度泛函理论研究了苯和C60在石墨烯和氮化硼上的吸附。通过比较这些系统，我们可以系统地研究它们的吸附性质以及两个功能版本vdW-DF1和vdW-DF2之间的差异。 C60分子的较大尺寸使其比苯更牢固地结合在表面上，但分子与薄片之间的界面本质上相似。绑定分离对vdW-DF中使用的交换变体比对相关版本更敏感。该结果与势能曲线的交换和相关成分有关。我们表明，与其他吸附系统不同，石墨烯上的C60具有中等偶极形式。我们发现波纹（在原子尺度上）对所使用的vdW-DF的变体或版本非常敏感，尤其是交换。此外，我们表明，这种敏感性是由于改变vdW-DF变体引起的结合分离的改变而间接产生的。根据我们的结果，我们建议采用一种协调的理论-实验方法来评估交换和相关性对物理吸附的贡献。使用DFT计算，可以将波纹与最佳分离联系起来，从而使我们能够提取出吸附能的交换相关部分。与表面具有相同界面但几何形状不同的分子又可以将范德华力的作用投射出来。

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