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

Kumar, Vijay; Kawazoe, Yoshiyuki
September 2003
Applied Physics Letters;9/29/2003, Vol. 83 Issue 13, p2677
Academic Journal
Studies on divalent-metal (M)-atom-doped X[sub N]M (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[sub 12] with Mn leads to an icosahedral superatom, Mn@X[sub 12], X=Ge and Sn with a high magnetic moment of 5 μ[sub B], enriching the family of M-doped clusters of semiconductors for possible nanodevice applications. © 2003 American Institute of Physics.


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