First-principles determination of the bonding mechanism and adsorption energy for CO/MgO(001) - Comment

The interaction of CO on MgO has attracted much interest from theoretical a nd experimental researchers in recent years. All computational work agrees that at very low coverage, i.e, for isolated CO molecules, the bonding to t he substrate is very weak, < 0.1 eV. This result is obtained only with expl icitly correlated wavefunctions or with density functional methods that inc lude gradient corrections. The local density approach used in a recent Lett er by Chen et al, [Chem. Phys. Lett. 290 (1998) 255] is therefore inadequat e to solve this problem, despite what is claimed by these authors, (C) 1999 Elsevier Science B.V. All rights reserved.