Metal-doped magic clusters of Si, Ge, and Sn: The finding of a magnetic superatom

Studies on divalent-metal (M)-atom-doped XNM (X=Si, Ge, and Sn, N=8-12 and 14) clusters, using ab initio pseudopotential plane wave method, show that the well known nine- and ten-atom capped prism units as well as 12- and 14-atom clusters of these elements can transform to magic clusters with higher symmetries and larger highest occupied-lowest unoccupied molecular orbital gaps. Most strikingly doping of X-12 with Mn leads to an icosahedral superatom, Mn@X-12, X=Ge and Sn with a high magnetic moment of 5 mu(B), enriching the family of M-doped clusters of semiconductors for possible nanodevice applications. (C) 2003 American Institute of Physics.