Structural, electronic and magnetic properties of binary transition metal aluminum clusters: absence of electronic shell structure

摘要

Single Cr, Mn, Fe, Co and Ni doped Al clusters having up to 12 Al atoms are studied using density functional methods. The global minima of structure for all the clusters are identified, and their relative stability and electronic and magnetic properties are studied. FeAl_4 and CoAl_3 are found to have enhanced stability and aromatic behavior. In contrast to binary transition metal alkali and transition metal alkaline earth clusters, spherical shell models cannot describe the electronic structure of transition metal aluminum clusters.