Metal-Encapsulated Fullerenelike and Cubic Caged Clusters of Silicon
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- 6 July 2001
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 87 (4), 045503
- https://doi.org/10.1103/physrevlett.87.045503
Abstract
We report metal-encapsulated caged clusters of silicon from ab initio pseudopotential plane wave calculations using generalized gradient approximation for the exchange-correlation energy. Depending upon the size of the metal ( ) atom, silicon forms fullerenelike , , Zr, and cubic , , Ru, Os, caged clusters. The embedding energy of the atom is due to strong interactions that make the cage compact. Bonding in these clusters is predominantly covalent and the highest-occupied–lowest-unoccupied molecular orbital gap is . However, an exceptionally large gap (2.35 eV) is obtained for Frank-Kasper polyhedron. Interaction between these clusters is weak, making them attractive for cluster-assembled materials.
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