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