ELECTRONIC-STRUCTURE AND MAGNETISM OF SMALL V AND CR CLUSTERS

The electronic structure and magnetism of V-9, V-15, Cr-9, and Cr-15 c lusters having body centered cubic (bcc) geometry have been studied us ing a Gaussian orbital basis and the local spin density approximation. For V-9 and Cr-9, calculations were made for several different lattic e spacings. Our calculated moment of 0.33 mu(B) of V-9 is much smaller than the previously calculated 2.89 mu(B) and is in very good agreeme nt with a recent experiment. Our calculated moments of 0.67 mu(B), 0.0 7 mu(B), and 0.40 mu(B), respectively for Cr-9, V-15, and Cr-15 at the 0 K bulk lattice spacing are also in good agreement with experiment. But Cr-9 was found to have a transition near the bulk lattice spacing such that the moment becomes very large above the room temperature lat tice spacing. Calculations of V-9 and Cr-9 at various interatomic dist ances show that they go through small magnetic moment to large moment transitions at certain distances, similar to the nonmagnetic to magnet ic transition in bulk phase. The density of states profiles of V-15 an d Cr-15 show the features characteristic of the bulk as had been the c ase in our previous calculations of Fe, Ni, and Cu.