POSSIBILITY OF MANY MAGNETIC STATES IN CLUSTER SYSTEMS - V AND CR CLUSTERS

The possibility of more than one magnetic state in cluster systems has been explored using the local spin density linear combination of Gaussian orbitals method. Fixed moment calculations were done and their converged states were used to determine input potentials to find as many stable states as possible for the V and Cr clusters having body-centered-cubic (bcc) symmetry. Several calculations were made at different atomic spacings for V9 and Cr9 clusters. It was found that for some atomic spacings, as in any as four or five magnetic states exist for a cluster. In addition to the states reported previously with small average magnetic moments of 0.33mu(B) and 0.67mu(B) per atom, states with moments as large as 2.78mu(B) and 3.78mu(B) per atom are also found to be possible for V9 and Cr9 clusters, respectively, as well as intermediate-moment states in some cases. The Cr15 cluster is found to have a state with 0.80mu(B) per atom in addition to the 0.40mu(B) state reported previously. The local moments for the 0.80mu(B) state in Cr15 clusters are found to be very close to that which has been reported by other groups.