First-principles calculations of metal stabilized Si20 cages

Q. Sun, Q. Wang, T. M. Briere, V. Kumar, Yoshiyuki Kawazoe, P. Jena

Research output: Contribution to journalArticle

72 Citations (Scopus)

Abstract

It is well known that sp2 bonding in carbon can result in stable cage structures, but pure Si clusters with similar cage structures are unstable. Using first-principles calculations, we show that a dodecahedral cage of silicon can be stabilized dynamically as well as energetically by doping with Ba, Sr, Ca, Zr, and Pb atoms to create structures of silicon similar to that of the smallest carbon fullerene. The stability and bonding in such cages shed light on Si clathrates in which Si20 is the basic building block of the structure. Moreover, the charge distributions and highest-occupied-lowest-unoccupied molecular orbital gaps for these cage structures can be tuned by changing the metal atom. This allows additional freedom for the design of nanomaterials involving Si.

Original languageEnglish
Article number235417
Pages (from-to)2354171-2354175
Number of pages5
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number23
Publication statusPublished - 2002 Jun 15

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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    Sun, Q., Wang, Q., Briere, T. M., Kumar, V., Kawazoe, Y., & Jena, P. (2002). First-principles calculations of metal stabilized Si20 cages. Physical Review B - Condensed Matter and Materials Physics, 65(23), 2354171-2354175. [235417].