苯在金属表面的吸附：共价键和范德华键的协同作用
Benzene Adsorbed on Metals: Concerted Effect of Covalency and van der Waals Bonding
摘要：
芳香族分子在金属表面的吸附在凝聚态物理和功能材料中起着关键作用。根据分子和表面之间相互作用的强度，结合通常分为物理吸附或化学吸附。范德华力（vdW）相互作用的物理吸附系统中的结合显着的贡献，但在化学吸附系统中的vdW能量的作用仍然不清楚。在这里，我们研究了苯与过渡金属（111）表面的相互作用，从弱吸附（Ag和Au）到强吸附（Pt，Pd，Ir和Rh）。当vdW相互作用被准确地占，吸附的障碍预测标准密度泛函理论（DFT）计算基本上消失，产生亚稳态的前体状态的Pt和Ir表面。值得注意的是，vdW力的贡献更多的共价键合的苯的结合比他们做的苯被物理吸附。实验数据的比较表明，最近开发的一些方法，包括VDW相互作用的DFT允许定量处理弱和强吸附的芳香族分子在金属表面上，扩展已经发现的气相分子的优异性能。
英文摘要：
The adsorption of aromatic molecules on metal surfaces plays a key role in condensed matter physics and functional materials. Depending on the strength of the interaction between the molecule and the surface, the binding is typically classified as either physisorption or chemisorption. Van der Waals (vdW) interactions contribute significantly to the binding in physisorbed systems, but the role of the vdW energy in chemisorbed systems remains unclear. Here we study the interaction of benzene with the (111) surface of transition metals, ranging from weak adsorption (Ag and Au) to strong adsorption (Pt, Pd, Ir, and Rh). When vdW interactions are accurately accounted for, the barrier to adsorption predicted by standard density functional theory (DFT) calculations essentially vanishes, producing a metastable precursor state on Pt and Ir surfaces. Notably, vdW forces contribute more to the binding of covalently bonded benzene than they do when benzene is physisorbed. Comparison to experimental data demonstrates that some of the recently developed methods for including vdW interactions in DFT allow quantitative treatment of both weakly and strongly adsorbed aromatic molecules on metal surfaces, extending the already excellent performance found for gas-phase molecules.
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