A density functional investigation of MoSin (n=1-6) clusters

A series of computational investigations on MoSin (n = 1-6) clusters is reported. For each unit, geometry optimizations are performed at the B3LYP/LanL2DZ level, subsequently, electronic and bonding features of the resulting equilibrium structure are discussed. The emphasis of this study is placed on the magnetic properties of the MOSiN (N = 1-6) systems and, more specifically, the impact of their spin on the internal electron transfer between the Si. subsystem and the Mo atom. As a general trend for MOSiN clusters with N > 1, we record a change of the natural charge on the Mo atom from negative to positive as the spin constraint on the system increases from S = 0 to S = 3. This feature is shown to be associated with a pronounced drop in the stability of the cluster as one goes from the singlet to the septet spin configuration. (C) 2001 Elsevier Science B.V. All rights reserved.