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 free molecule, in the molecular 2π∗ orbital. In constrast, two NO molecules in upright configuration chemisorbed at neighbouring fcc and hcp sites have zero spin-density, and charge density difference plots demonstrate π bonding as in the free dimer, (NO)2.