Interaction model for the adsorption of organic molecules on the silver surface.
Adsorption of organics on a silver surface is simulated. An Embedded Atom Model is used for the metal, a standard force field for the organics, and a combination of the charge equilibration model and the Morse potential for their electrostatic and nonbonding interactions. The only adjustable parameters of this approach appear in the Morse potential. They are tuned to reproduce experimental and high level quantum chemical data. The adsorption energies of 13 molecules on the Ag(111) surface are obtained with an average error of less than 1 kcal mol(-1). The model should be transferable to molecules with the same chemical groups used in regressing the potential parameters when physisorption or weak chemisorption, i.e., no bond breaking, occur, and also to other Ag surfaces. When used to simulate perylene tetracarboxylic acid dianhydride (PTCDA) on Ag(111), correct geometry of mono- and multilayers are observed in molecular dynamics simulations at room temperature.
Dipartimento di Chimica G. Ciamician, Università di Bologna, Via F. Selmi 2, 40126 Bologna, Italy. jukka-pekka.jalkanen@helsinki.fi
Jukka-Pekka
JP
Jalkanen
Francesco
F
Zerbetto