Magnetism in Non-Traditional Materials

We propose theoretical synthesis of novel forms of low dimensional metal-semiconductor materials using quantum mechanical simulations to gain a fundamental understanding of bonding properties in these new materials. These materials include; (i) transition metal encapsulated Si, Ge and C cages and, (ii) quasi one-dimensional solid forms of SimyIn, GemyIn and CmMn where M represents a transition metal atom. The emphasis is on the modeling and simulations \vhich will be used to guide experimental efforts to realize these materials.