Adsorption energies of benzene on close packed transition metal surfaces using the random phase approximation
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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.
Garrido Torres , J A , Ramberger , B , Fruchtl , H A , Schaub , R & Kresse , G 2017 , ' Adsorption energies of benzene on close packed transition metal surfaces using the random phase approximation ' , Physical Review Materials , vol. 1 , no. 6 , 060803(R) . https://doi.org/10.1103/PhysRevMaterials.1.060803
Physical Review Materials
© 2017 American Physical Society. This work has been made available online in accordance with the publisher’s policies. This is the author created accepted version manuscript following peer review and as such may differ slightly from the final published version. The final published version of this work is available at: https://doi.org/10.1103/PhysRevMaterials.1.060803
DescriptionThe authors acknowledge financial support from the Scottish Funding Council (through EaStCHEM and SRD-Grant HR07003) and from EPSRC (PhD studentship for JAGT, EP/M506631/1). Funding by the Austrian Science Fund (FWF): F41 (SFB ViCoM) is grateful acknowledged.
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