Stability and magnetic properties of isomorphous substituted Si7-xMnx+

The optimized geometries, stability, and magnetic properties of cationic clusters Si 7 + , Si 6 Mn + , and Si 5 Mn 2 + have been determined by the method of density functional theory using the B3P86/6-311+G(d) functional/basis set. Their electronic configurations have been analyzed to understand the influence of substituting Si atoms by Mn atoms on the structural and magnetic aspects of Si 7 + . It is shown that the manganese dopant does not alter the structure of the silicon host but significantly changes its stability and magnetism. In particular, while the magnetic moment of Si 7 + is 1 m B , Si 5 Mn 2 + exhibits a strong magnetic moment of 9 m B and that of Si 6 Mn + takes a relatively high value of 4 m B . Among studied clusters, the pentagonal bipyramid Si 5 Mn 2 + is assigned as the most stable one.