The chemisorption of spin polarised NO on Ag {111}

Spin-density functional theory calculations are presented for NO adsorbed on Ag{111}. The ground state for the monomeric species is chemisorbed in an upright configuration, but retains 90% of the spin-density of the foe molecule, in the molecular 2 pi* orbital. In constrast, two NO molecules in upright configuration chemisorbed at neighbouring fee and hcp sites have zero spin-density, and charge density difference plots demonstrate pi bonding as in the free dimer, (NO)(2). (C) 1999 Elsevier Science B.V. All rights reserved.