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

被引：43
|
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
收藏
页码：2851 / 2858
页数：8
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