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

Vijay Kumar, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

102 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)859-861
Number of pages3
JournalApplied Physics Letters
Volume80
Issue number5
DOIs
Publication statusPublished - 2002 Feb 4

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

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