Published Research - Department of Chemistry


Date of this Version



Published in 2664–2668, PNAS, March 2, 2004, vol. 101, no. 9. Copyright © 2004 by The National Academy of Sciences of the USA. Used by Permission


Atomistic computer-simulation evidences are presented for the
possible existence of one-dimensional silicon nanostructures: the
square, pentagonal, and hexagonal single-walled silicon nanotubes
(SWSNTs). The local geometric structure of the SWSNTs
differs from the local tetrahedral structure of cubic diamond
silicon, although the coordination number of atoms of the SWSNTs
is still fourfold. Ab initio calculations show that the SWSNTs
are locally stable in vacuum and have zero band gap, suggesting
that the SWSNTs are possibly metals rather than wide-gap

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