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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Ab Initio Calculation of the Dispersion Interaction between a Polyaromatic Molecule and a Noble Metal Substrate: PTCDA on Ag(110)
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Ab Initio Calculation of the Dispersion Interaction between a Polyaromatic Molecule and a Noble Metal Substrate: PTCDA on Ag(110)

机译：从头算计算聚芳族分子与贵金属基质之间的分散相互作用：Ag（110）上的PTCDA

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摘要

The geometry of PTCDA adsorbed on a (110)-oriented silver crystal is optimized on a finite metal cluster used as a rigid substrate. In a comparison between second-order M0ller-Plesset perturbation theory (MP2) and density functional theory (DFT), we find pronounced differences; MP2 gives a nearly flat adsorbate, in agreement with the geometries deduced from X-ray standing wave studies on similar substrates, whereas the lack of dispersion interactions in DFT results in a strongly bent geometry. In MP2, the van-der-Waals attraction counterbalances the overlap repulsion, resulting in an average height of the PTCDA adsorbate above the topmost substrate layer of 2.68 A for C atoms, comparing favorably with recent measurements based on X-ray standing wave techniques. The carboxylic oxygens interact more strongly with the substrate than the anhydride groups, so that we predict a height difference of 0.13 A between both types of oxygen atoms.
机译：PTCDA吸附在（110）取向的银晶体上的几何形状在用作刚性基板的有限金属簇上进行了优化。通过比较二阶Molller-Plesset微扰理论（MP2）和密度泛函理论（DFT），我们发现了明显的差异。 MP2给出了几乎平坦的被吸附物，这与对相似基材进行X射线驻波研究得出的几何形状一致，而DFT中缺乏分散相互作用会导致几何形状强烈弯曲。在MP2中，范德华力吸引力抵消了重叠排斥力，导致PTCDA吸附物对C原子的最上层衬底层的平均高度为2.68 A，这与最近基于X射线驻波技术的测量结果相比具有优势。羧酸氧与酸酐基团的相互作用比酸酐基团更强，因此我们预测两种氧原子之间的高度差为0.13A。

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