Abstract
We investigate the adsorption of benzene on close-packed surfaces like the (111) surface of fcc, the (110) surface of bcc and the (0001) surface of hcp transition metals, using plane wave DFT calculations. The bridge site is the most stable adsorption site for all (111) surfaces, except in case of Rh, Ru where the hollow site is found to be most stable and for Mo, W where an intermediate position between bridge and hollow is preferred. Comparing with experimental measurements wherever available shows that van der Waals (vdW) interaction are significant in determining the adsorption energy accurately. Changes in geometry and electronic structure after adsorption are studied. It is found that in case of transition metals having partially filled d bands, a net electron transfer takes place, towards the benzene molecule and for metals having filled or nearly filled d band (Pt, Pd) the net transfer is towards the substrate.
Published Version
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