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Theoretical studies on the geometry, electronic structure and spinmultiplicity of Sc, Ti and V doped Na$_n$ (n = 4, 5, 6) clusters have beencarried out within a gradient corrected density functional approach. Twocomplementary approaches including all-electron calculations on free clusters,and supercell calculations using planewave pseudopotential and projectoraugmented wave formalisms have been carried out. It is shown that spin magneticmoments of the transition metal atoms, the magnitude of host polarization, andthe sign of the host polarization all change with the number of alkali atoms.In particular the transition metal atoms are shown to attain spin moments thatare higher than their atomic values. The role of hybridization between thetransition atom d-states and the alkali $sp$-states is highlighted to accountfor the evolutions in the spin moments and host polarization.

First principles study of Sc, Ti and V doped Na$_n$(n =4, 5, 6) clusters: Enhanced magnetic moments