Adsorption energies of benzene on close packed transition metal surfaces using the random phase approximation

被引:36
|
作者
Torres, Jose A. Garrido [1 ,2 ]
Ramberger, Benjamin [3 ,4 ]
Fruchtl, Herbert A. [1 ,2 ]
Schaub, Renald [1 ,2 ]
Kresse, Georg [3 ,4 ]
机构
[1] Univ St Andrews, EaStCHEM, St Andrews KY16 9ST, Fife, Scotland
[2] Univ St Andrews, Sch Chem, St Andrews KY16 9ST, Fife, Scotland
[3] Univ Vienna, Fac Phys, Sensengasse 8-12, A-1090 Vienna, Austria
[4] Univ Vienna, Ctr Computat Mat Sci, Sensengasse 8-12, A-1090 Vienna, Austria
来源
PHYSICAL REVIEW MATERIALS | 2017年 / 1卷 / 06期
基金
奥地利科学基金会; 英国工程与自然科学研究理事会;
关键词
CHEMISORPTION; SITE; LEED;
D O I
10.1103/PhysRevMaterials.1.060803
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The adsorption energy of benzene on various metal substrates is predicted using the random phase approximation (RPA) for the correlation energy. Agreement with available experimental data is systematically better than 10% for both coinage and reactive metals. The results are also compared with more approximate methods, including van der Waals density functional theory (DFT), as well as dispersion-corrected DFT functionals. Although dispersion-corrected DFT can yield accurate results, for instance, on coinage metals, the adsorption energies are clearly overestimated on more reactive transitionmetals. Furthermore, coverage dependent adsorption energies are well described by the RPA. This shows that for the description of aromatic molecules on metal surfaces further improvements in density functionals are necessary, or more involved many-body methods such as the RPA are required.
引用
收藏
页数:5
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