MAGNETIC CHARACTER OF V-2 DIMERS ON CU(001)

Theoretical electronic-structure calculations of a V-2 dimer adsorbed on a Cu(001) surface have been carried out to determine the ground-sta te geometry and magnetic moment at the V sites. For the unrelaxed surf ace, the V sites have a large magnetic moment as predicted by previous studies. The surface Cu atoms, however, undergo significant relaxatio ns and the V-V distance at the surface is close to that of an isolated V-2 molecule. These relaxations quench the magnetic moments at the V sites showing that V dimers on a Cu(001) are actually nonmagnetic.