Adsorption of Large Hydrocarbons on Coinage Metals: A van der Waals Density Functional Study

被引：44

作者：

Bjork, Jonas ^{[1
]}

Stafstrom, Sven ^{[1
]}

机构：

[1] Linkoping Univ, IFM, Dept Phys, S-58183 Linkoping, Sweden

来源：

CHEMPHYSCHEM | 2014年 / 15卷 / 13期

基金：

瑞典研究理事会;

关键词：

density functional calculations; metal-organic interfaces; adsorption; van der waals density functional; van der waals interactions; SURFACE; NETWORKS; AU(111); PTCDA; RESOLUTION; DESIGN; GROWTH;

D O I：

10.1002/cphc.201402063

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The adsorption of organic molecules onto the close-packed facets of coinage metals is studied, and how accurately adsorption heights can be described by using recent advances of the van der Waals density functional (vdWDF), with optPBE/vdWDF, optB86b/vdWDF, vdWDF2, and rev/vdWDF2 functionals is illustrated. The adsorption of two prototypical aromatic hydrocarbons is investigated, and the calculated adsorption heights are compared to experimental literature values from normal incident X-ray standing wave absorption and a state-of-the-art semi-empirical method. It is shown that both the optB86b/vdWDF and rev/vdWDF2 functionals describe adsorption heights with an accuracy of 0.1 angstrom, compared to experimental values, and are concluded as reliable methods of choice for related systems.

引用

页码：2851 / 2858

页数：8

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