We study the chemisorption of CO molecule into sites of different coordination on (111) surfaces of late 4d and 5d transition metals. In an attempt to solve the well-known CO adsorption puzzle we have applied the relatively new vdW-DF theory of nonlocal correlation. The application of the vdW-DF functional in all considered cases improves or completely solves the discrepancies of the adsorption site preference and improves the value of the adsorption energy. By introducing a cutoff distance for nonlocal interaction we pinpoint the length scale at which the correlation plays a major role in the systems considered.
@article{arxiv.0810.2269,
title = {The nonlocal correlation: A key to the solution of the CO adsorption puzzle},
author = {P. Lazic and M. Alaei and N. Atodiresei and V. Caciuc and R. Brako and S. Blugel},
journal= {arXiv preprint arXiv:0810.2269},
year = {2008}
}