在蜂窝网络上滑动的环：苯在Cu（111）上的吸附轮廓、相互作用和组装
Rings sliding on a honeycomb network: Adsorption contours, interactions, and assembly of benzene on Cu(111)
摘要：
使用范德华密度泛函（vdW-DF）[物理评论快报。92，246401（2004）]，我们进行了从头计算苯（Bz）在Cu（111）上的吸附能作为横向位置和高度的函数。我们发现，vdw-DF包含非局部相关性（负责色散相互作用）改变了8个结合位置选项的相对稳定性，并增加了一个数量级以上的结合能，实现了良好的协议与实验。吸附分子几乎可以沿着蜂窝状的“走廊”网自由移动，通过桥位在fcc和hcp中空位点之间穿行。我们的扩散障碍（稀释和两个凝聚吸附相）与实验观察是一致的。进一步的vdW-DF计算表明，晶格常数a = 6.74 Ω的更紧凑（六方）的Bz-覆盖层相是由于直接Bz-Bz vdW吸引，其延伸到~8 Ω。我们将第二个较稀疏的六方Bz相（a = 10.24 Ω）归因于Cu（111）上金属表面态介导的间接电子相互作用。为了支持这一说法，我们使用正式的哈里斯泛函方法来非微扰地评估这种间接相互作用的渐进形式。因此，我们可以很好地解释苯在Cu（111）上的自组织。
英文摘要：
Using a van der Waals density functional (vdW-DF) [Phys. Rev. Lett. 92, 246401 (2004)], we perform ab initio calculations for the adsorption energy of benzene (Bz) on Cu(111) as a function of lateral position and height. We find that the vdW-DF inclusion of nonlocal correlations (responsible for dispersive interactions) changes the relative stability of eight binding-position options and increases the binding energy by over an order of magnitude, achieving good agreement with experiment. The admolecules can move almost freely along a honeycomb web of "corridors" passing between fcc and hcp hollow sites via bridge sites. Our diffusion barriers (for dilute and two condensed adsorbate phases) are consistent with experimental observations. Further vdW-DF calculations suggest that the more compact (hexagonal) Bz-overlayer phase, with lattice constant a = 6.74 Å, is due to direct Bz-Bz vdW attraction, which extends to ~8 Å. We attribute the second, sparser hexagonal Bz phase, with a = 10.24 Å, to indirect electronic interactions mediated by the metallic surface state on Cu(111). To support this claim, we use a formal Harris-functional approach to evaluate nonperturbationally the asymptotic form of this indirect interaction. Thus, we can account well for benzene self-organization on Cu(111).
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