TY - JOUR

T1 - Metal-Encapsulated Caged Clusters of Germanium with Large Gaps and Different Growth Behavior than Silicon

AU - Kumar, Vijay

AU - Kawazoe, Yoshiyuki

PY - 2002

Y1 - 2002

N2 - Metal ([Formula presented])-encapsulated caged clusters of Ge are studied using the ab initio pseudopotential plane-wave method and the generalized gradient approximation for the exchange-correlation energy. Depending upon the size of the [Formula presented] atom, we find Frank-Kasper polyhedral [Formula presented] for [Formula presented], Zr, Hf, and capped decahedral or cubic [Formula presented] and [Formula presented] clusters for several [Formula presented] atoms. The growth behavior differs from the one found in [Formula presented] clusters. The highest-occupied–lowest-unoccupied molecular orbital gaps are, however, similarly large or even higher in some cases. [Formula presented] and [Formula presented] are magnetic. The weak interaction between the clusters makes such species attractive for cluster assembled materials.

AB - Metal ([Formula presented])-encapsulated caged clusters of Ge are studied using the ab initio pseudopotential plane-wave method and the generalized gradient approximation for the exchange-correlation energy. Depending upon the size of the [Formula presented] atom, we find Frank-Kasper polyhedral [Formula presented] for [Formula presented], Zr, Hf, and capped decahedral or cubic [Formula presented] and [Formula presented] clusters for several [Formula presented] atoms. The growth behavior differs from the one found in [Formula presented] clusters. The highest-occupied–lowest-unoccupied molecular orbital gaps are, however, similarly large or even higher in some cases. [Formula presented] and [Formula presented] are magnetic. The weak interaction between the clusters makes such species attractive for cluster assembled materials.

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U2 - 10.1103/PhysRevLett.88.235504

DO - 10.1103/PhysRevLett.88.235504

M3 - Article

AN - SCOPUS:85038299208

VL - 88

SP - 4

JO - Physical Review Letters

JF - Physical Review Letters

SN - 0031-9007

IS - 23

ER -