Metal (M)-encapsulated clusters of Ge and Sn, Zn@Ge 12 and Cd@Sn 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.
ASJC Scopus subject areas
- Physics and Astronomy (miscellaneous)