Small clusters of tin: Atomic structures, energetics, and fragmentation behavior

C. Majumder, V. Kumar, H. Mizuseki, Y. Kawazoe

Research output: Contribution to journalArticlepeer-review

82 Citations (Scopus)

Abstract

Ab initio electronic structure calculations on Snn (n≤20) clusters using ultrasoft pseudopotentials and generalized gradient approximation for the exchange-correlation energy show the binding energies of clusters with n≥10 to be only about 11% less than the calculated bulk value. This is likely to be responsible for the recently reported [Phys. Rev. Lett. 85, 2530 (2000)] higher melting temperatures of these clusters than the bulk value. The growth behavior is found to differ from the one known for Si and Ge clusters at n≥8 but 10- and 18- to 20-atom clusters are similar. The calculated lowest energy fragmentation products are in excellent agreement with experiments and suggest that the lowest energy structures, obtained here, are close to the global minima.

Original languageEnglish
Article number233405
Pages (from-to)2334051-2334054
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume64
Issue number23
Publication statusPublished - 2001 Dec 15

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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