Determination of Surface-Substrate Adsorption Energy using the Exchange-Hole Dipole Moment

ORAL

Abstract

Calculated surface-substrate binding energies are usually underestimated because conventional density functionals do not include dispersion, which is necessary to capture the van der Waals interactions that lead to weak physiadsorption. The exchange-hole dipole moment (XDM) model is a non-empirical density-functional approach to model dispersion. Adsorption energies for several aromatic molecules and nuclebases on noble metal surfaces were calculated using B86bPBE-XDM. In this talk, I compare the calculated adsorption energies with experiment and present implications for future applications to modeling surface interactions. \\[4pt] [1] A.\ Otero-de-la-Roza and E.\ R.\ Johnson, \textsl{J.\ Chem.\ Phys.} \textbf{138} 204109 (2013).\\[0pt] [2] A.\ Otero-de-la-Roza and E.\ R.\ Johnson, \textsl{J.\ Chem.\ Phys.} \textbf{137} 054103 (2012).\\[0pt] [3] A.\ Otero-de-la-Roza and E.\ R.\ Johnson, \textsl{J.\ Chem.\ Phys.} \textbf{136} 204109 (2012).

–

Authors

  • Matthew Christian

    UC Merced

  • V.V. Shlyaptseva

    California State University, Dominguez Hills, Univ of California - Irvine, University of Chicago, UC Merced, NINT, Dublin Institute of Technology, Ireland, MIT, NASA/GSFC, CRESST/UMBC \& NASA/GSFC, LLNL, MPI for Plasma Physics, Remeis-Sternwarte/ECAP/FAU, Humboldt State University, University of Nevada Reno, The University of Michigan, University of Nevada, Reno, Lawrence Livermore National Laboratory, Sandia National Laboratories, Los Alamos National Laboratory, Laboratory for Laser Energetics, University of Rochester, Univ of Nevada - Reno, University of Nevada, Reno - Physics Department, Jilin University, China, Department of Physics, University of California, Berkeley, Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Advanced Materials Laboratory, National Institute for Materials Science, Department of Physics \& Astronomy, California State University, Long Beach, CA 90840, UC Santa Barbara, Department of Physics and Astronomy, University of California, Riverside, University of California at Merced, Laboratoire de Physique des Plasmas (CNRS/Ecole Polytechnique/UPMC/Universit\'e Paris Sud), Ecole Polytechnique, 91128 Palaiseau, France, University of Nevada, Reno, NV 89557, USA, University of Nevada, Reno, NV 89557 USA, University of Nevada-Reno

  • V.V. Shlyaptseva

    California State University, Dominguez Hills, Univ of California - Irvine, University of Chicago, UC Merced, NINT, Dublin Institute of Technology, Ireland, MIT, NASA/GSFC, CRESST/UMBC \& NASA/GSFC, LLNL, MPI for Plasma Physics, Remeis-Sternwarte/ECAP/FAU, Humboldt State University, University of Nevada Reno, The University of Michigan, University of Nevada, Reno, Lawrence Livermore National Laboratory, Sandia National Laboratories, Los Alamos National Laboratory, Laboratory for Laser Energetics, University of Rochester, Univ of Nevada - Reno, University of Nevada, Reno - Physics Department, Jilin University, China, Department of Physics, University of California, Berkeley, Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Advanced Materials Laboratory, National Institute for Materials Science, Department of Physics \& Astronomy, California State University, Long Beach, CA 90840, UC Santa Barbara, Department of Physics and Astronomy, University of California, Riverside, University of California at Merced, Laboratoire de Physique des Plasmas (CNRS/Ecole Polytechnique/UPMC/Universit\'e Paris Sud), Ecole Polytechnique, 91128 Palaiseau, France, University of Nevada, Reno, NV 89557, USA, University of Nevada, Reno, NV 89557 USA, University of Nevada-Reno