Adsorption of the first row of transition metals on the perfect and defective MgO(100) surface

作者：Fernandez Sebastien; Markovits Alexis^*; Minot Christian

来源：Chemical Physics Letters, 2008, 463(1-3): 106-111.

DOI：10.1016/j.cplett.2008.08.053

We present DFT calculations for adsorption of the first row of transition metal atoms on a MgO(100) surface and on a surface exhibiting F(s)(0) defects. Some atoms exhibit a high adsorption energy on the defect (e.g. Co, Ni and Cu), but others (Ca, Sc) rather adsorb on a clean surface and another set is indifferent to the presence of defect. The adsorption becomes energetically unfavorable when the sigma anti-bonding orbitals become populated; this is worse on a defective surface than on a terrace. The p back-donation to the surface contributes to favor the adsorption on the F(s)(0) center.