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.
|Number of pages||4|
|Journal||Physical Review Letters|
|Publication status||Published - 2002 Jun 10|