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

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Author(s)

Jose Antonio Garrido Torres, Benjamin Ramberger, Herbert Anton Fruchtl, Renald Schaub, Georg Kresse

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Abstract

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 vdW-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 transition metals. 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.
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Original languageEnglish
Article number060803(R)
JournalPhysical Review Materials
Volume1
Issue number6
DOIs
Publication statusPublished - 22 Nov 2017

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