Periodic ab initio B3-LYP calculations on the MgO(001)/CO system underestimate the CO binding energy value with respect to experiment. The flaw is in the B3-LYP functional, unable to compute dispersive interactions. Here we show how to evaluate this contribution by adopting a two-layer ONIOM scheme in which the B3-LYP crystal energy is improved by the MP2 energy computed on the Mg9O9/CO cluster.
Revised: January 23, 2012 |
Published: December 20, 2002
Citation
Ugliengo P., and A. Damin. 2002.Are Dispersive Forces Relevant for CO Adsorption on the MgO(001) Surface?.Chemical Physics Letters 366, no. 5-6:683-690.