|Michael Sullivan Online|
Adsorption studies of C6H6 on Cu (111), Ag (111), and Au (111) within dispersion corrected density functional theory
Tsz Sian Chwee and Michael B. Sullivan
Institute of High Performance Computing, Agency for Science, Research and Technology (A*STAR), 1 Fusionopolis Way, Singapore 138632, Singapore.
Received 25 June 2012; accepted 17 September 2012; published online 4 October 2012
J. Chem. Phys. 2012, 137, 134703.
The adsorption energies and changes in surface work functions for benzene on unreconstructed Cu (111), Ag (111), and Au (111) at low coverages have been studied within the framework of dispersion corrected Kohn-Sham density functional theory (DFT). Corrections to account for long range dispersive effects between the adsorbate and metal substrate were incorporated via the exchange-hole dipole moment (XDM) method of Becke and Johnson [J. Chem. Phys. 123, 154101 (2005)] . We show that the dispersion corrected calculations yield significantly improved adsorption energies and work function shifts that are in good agreement with experimental values.