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

Vijay Kumar; Yoshiyuki Kawazoe

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

Vijay Kumar, Yoshiyuki Kawazoe

New Industry Creation Hatchery Center (NICHe)

Tohoku University

Research output: Contribution to journal › Article › peer-review

108 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 language	English
Article number	235504
Pages (from-to)	2355041-2355044
Number of pages	4
Journal	Physical Review Letters
Volume	88
Issue number	23
Publication status	Published - 2002 Jun 10

Cite this

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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.",

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N2 - 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.

AB - 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.

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

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