Structure and bonding of small semiconductor clusters.

نویسندگان

  • Tomanek
  • Schluter
چکیده

We calculate the geometrical and electronic structure of small Sin, Sin +, and Sin clusters up to sites n = 14 within a combined tight-binding-density-functional-theory scheme. Especially stable structures for n = 6 and 10 coincide with observed abundancies in the experimental mass spectra. All equilibrium structures are found to be close packed, with a different bonding than found in the bulk fragments. A transition to bulklike open structures is estimated to occur at cluster sizes n "" 102_103.

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عنوان ژورنال:
  • Physical review. B, Condensed matter

دوره 36 2  شماره 

صفحات  -

تاریخ انتشار 1987