Advertisement

Bulletin of Materials Science

, Volume 26, Issue 1, pp 109–114 | Cite as

Novel caged clusters of silicon: Fullerenes, Frank-Kasper polyhedron and cubic

  • Vijay Kumar
Article

Abstract

We review recent findings of metal (M) encapsulated caged clusters of Si and Ge obtained from computer experiments based on an ab initio pseudopotential method. It is shown that one M atom changes drastically the properties of Si and Ge clusters and that depending upon the size of the M atom, cages of 14, 15, and 16 Si as well as Ge atoms are formed. In particular M@Si16 silicon fullerene has been obtained for M= Zr and Hf, while a Frank-Kasper polyhedron has been obtained for M@X16, X = Si and Ge. These clusters show high stability and large highest occupied-lowest unoccupied molecular orbital (HOMO-LUMO) gaps which are likely to make these species strongly abundant. A regular icosahedral M@X12 cluster has also been obtained for X = Ge and Sn by doping a divalent M atom. Interactions between clusters are rather weak. This is attractive for developing self-assembled cluster materials.

Keywords

Silicon fullerenes Frank-Kasper polyhedron cubic 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. Beck S M 1989J. Chem. Phys. 90 6306CrossRefGoogle Scholar
  2. Hiura H, Miyazaki T and Kanayama T 2001Phys. Rev. Lett. 86 1733CrossRefGoogle Scholar
  3. Ho K-M, Shvartsburg A A, Pan B, Lu Z Y, Wang C Z, Wacker J G, Fye J L and Jarrold M F 1998Nature 392 582CrossRefGoogle Scholar
  4. Jackson K and Nellermoe B 1996Chem. Phys. Lett. 254 249CrossRefGoogle Scholar
  5. Jarrold M F and Bower J E 1988J. Phys. Chem. 92 5702CrossRefGoogle Scholar
  6. Kresse G and Furthmüller G 1996Phys. Rev. B55 11 169Google Scholar
  7. Kumar V, Esfarjani K and Kawazoe Y 2002 inClusters and nanomaterials, Springer Series in Cluster Physics (eds) Y Kawazoeet al (Heidelberg: Springer Verlag) p. 9Google Scholar
  8. Kumar V and Kawazoe Y 2001Phys. Rev. Lett. 87 045503CrossRefGoogle Scholar
  9. Kumar V and Kawazoe Y 2002aAppl. Phys. Lett. 80 859CrossRefGoogle Scholar
  10. Kumar V and Kawazoe Y 2002bPhys. Rev. B65 073404Google Scholar
  11. Kumar V and Kawazoe Y 2002cPhys. Rev. Lett. 88 235504CrossRefGoogle Scholar
  12. Mitas L, Grossman J C, Stich I and Tobik J 2000Phys. Rev. Lett. 84 1479CrossRefGoogle Scholar
  13. Perdew J P 1991 inElectronic structure of solids ’91 (eds) P Ziesche and H Eschrig (Berlin: Akademie Verlag)Google Scholar
  14. Röthlisberger U, Andreoni W and Parrinello M 1994Phys. Rev. Lett. 72 665CrossRefGoogle Scholar

Copyright information

© Indian Academy of Sciences 2003

Authors and Affiliations

  • Vijay Kumar
    • 1
    • 2
  1. 1.Institute for Materials ResearchTohoku UniversitySendaiJapan
  2. 2.Dr Vijay Kumar FoundationChennaiIndia

Personalised recommendations