Orientation of ethoxy, mono-, di-, and tri-fluoroethoxy on Cu(1 1 1): a DFT study

Abstract

We have used plane wave density functional theory (DFT) to determine the structure and relative binding energies of ethoxy, mono-, di-, and tri-fluoroethoxy adsorbed on Cu(1 1 1). The FCC site is found to be the most stable binding site for all four adsorbed species. The orientations of ethoxy and tri-fluoroethoxy on the surface are found to be in good agreement with quantitative predictions based on previous FT-IRAS experiments. The orientations of mono- and di-fluoroethoxy on Cu(1 1 1) are also presented.