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

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

研究成果: Article査読

86 被引用数 (Scopus)

抄録

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.

本文言語English
論文番号233405
ページ(範囲)2334051-2334054
ページ数4
ジャーナルPhysical Review B - Condensed Matter and Materials Physics
64
23
出版ステータスPublished - 2001 12月 15

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学

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