Pht. Philipsen et al., THE EFFECT OF DENSITY-GRADIENT CORRECTIONS FOR A MOLECULE SURFACE-POTENTIAL ENERGY SURFACE - SLAB CALCULATIONS OF CU(100)C(2X2)-CO, Chemical physics letters, 226(5-6), 1994, pp. 583-588
We have performed slab calculations on the periodic adsorption, with a
coverage theta = 0.5, of CO on the Cu(100) surface. Using nonlocal co
rrections to the local density approximation (LDA), the calculated che
misorption energy is 0.7 eV, and the top site is slightly preferred ov
er the hollow site. These results are in substantially better agreemen
t with the experiment than the LDA results. The structure and vibratio
nal frequencies are not much influenced.