Metal-encapsulated caged clusters of germanium with large gaps and different growth behavior than silicon

Vijay Kumar, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

102 Citations (Scopus)

Abstract

Using the ab initio pseudopotential planewave method and the generalized gradient approximation for the exchange correlation energy, the metal (M)-encapsulated caged clusters of germanium (Ge) were studied. The M-encapsulated caged clusters of Ge with large gaps of up to 2eV in the Frank-Kasper (FK) polyhedron structure were found. It was found that the gap for the Zr@Ge16 cluster was higher than the value for the lowest isomer of Zr@Si16. Also, Cr@Ge16 and Fe@Ge15 were found to be magnetic.

Original languageEnglish
Article number235504
Pages (from-to)2355041-2355044
Number of pages4
JournalPhysical review letters
Volume88
Issue number23
Publication statusPublished - 2002 Jun 10

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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