Metal-encapsulated icosahedral superatoms of germanium and tin with large gaps: Zn@Ge[sub 12] and Cd@Sn[sub 12]

Kumar, Vijay; Kawazoe, Yoshiyuki
February 2002
Applied Physics Letters;2/4/2002, Vol. 80 Issue 5, p859
Academic Journal
Metal (M)-encapsulated clusters of Ge and Sn, Zn@Ge[sub 12] and Cd@Sn[sub 12], are obtained from total energy calculations using ab initio pseudopotential plane wave method and generalized gradient approximation for the exchange-correlation energy. These have perfect icosahedral symmetry and large highest occupied–lowest unoccupied molecular orbital gap of about 2 eV. It lies in the optical region and makes these species attractive for cluster assembled optoelectronic materials. Calculations on silicon clusters doped with Be show a different behavior. © 2002 American Institute of Physics.


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