Time dependent density functional theory study of the near-edge x-ray absorption fine structure of benzene in gas phase and on metal surfaces

The Journal of Chemical Physics
Frans A Asmuruf, Nicholas A Besley

Abstract

The near-edge x-ray absorption fine structure of benzene in the gas phase and adsorbed on the Au(111) and Pt(111) surfaces is studied with time dependent density functional theory. Excitation energies computed with hybrid exchange-correlation functionals are too low compared to experiment. However, after applying a constant shift the spectra are in good agreement with experiment. For benzene on the Au(111) surface, two bands arising from excitation to the e(2u)(pi(*)) and b(2g)(pi(*)) orbitals of benzene are observed for photon incidence parallel to the surface. On Pt(111) surface, a broader band arises from excitation to benzene orbitals that are mixed with the surface and have both sigma(*)(Pt-C) and pi(*) characters.

References

May 28, 2005·The Journal of Chemical Physics·Nicholas A Besley
Nov 10, 2005·Chemical Reviews·Andreas Dreuw, Martin Head-Gordon
Dec 3, 2005·The Journal of Chemical Physics·Patrick NormanJens Oddershede
Feb 14, 2006·The Journal of Physical Chemistry. B·Nicholas A Besley, Adam J Blundy
Jul 26, 2006·The Journal of Chemical Physics·C KolczewskiK Hermann
Aug 12, 2006·Physical Chemistry Chemical Physics : PCCP·Yihan ShaoMartin Head-Gordon
Dec 13, 2006·Physical Review Letters·Ulf EkströmHans Agren
Jul 1, 2006·Journal of Chemical Theory and Computation·Ante BilićMichael J Ford
Jul 1, 2007·Journal of Chemical Theory and Computation·Ayako NakataHiromi Nakai

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Citations

Apr 2, 2009·The Journal of Chemical Physics·Nicholas A BesleyPeter M W Gill
Nov 18, 2015·Journal of Chemical Theory and Computation·Patrick J LestrangeXiaosong Li
Feb 17, 2011·Faraday Discussions·Nicholas A Besley, David Robinson
Nov 20, 2015·Journal of Chemical Theory and Computation·David Robinson
Jun 10, 2010·Physical Chemistry Chemical Physics : PCCP·David Robinson, Nicholas A Besley
Aug 18, 2010·Physical Chemistry Chemical Physics : PCCP·Nicholas A Besley, Frans A Asmuruf
Oct 22, 2018·The Journal of Chemical Physics·Simon P Neville, Michael S Schuurman
Mar 14, 2019·The Journal of Physical Chemistry. a·Magnus W D Hanson-Heine
Oct 28, 2020·The Journal of Physical Chemistry. a·Michael EpshteinStephen R Leone

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