Investigation of possible structures of silicon nanotubes via density-functional tight-binding molecular dynamics simulations and ab initio calculations

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Author(s)

Detail(s)

Original languageEnglish
Pages (from-to)8605-8612
Journal / PublicationJournal of Physical Chemistry B
Volume109
Issue number18
Publication statusPublished - 12 May 2005

Abstract

We show, computationally, that single-walled silicon nanotubes (SiNTs) can adopt a number of distorted tubular structures, representing respective local energy minima, depending on the theory used and the initial models adopted. In particular, "gearlike" structures containing alternating sp 3-like and sp 2-like silicon local configurations have been found to be the dominant structural form for SiNTs via density-functional tight-binding molecular dynamics simulations (followed by geometrical optimization using Hartree-Fock or density function theory) at moderate temperatures (below 100 K). The gearlike structures of SiNTs deviate considerably from, and are energetically more stable than, the smooth-walled tubes (the silicon analogues of single-walled carbon nanotubes). They are, however, energetically less favorable than the "string-bean-like" SiNT structures previously derived from semiempirical molecular orbital calculations. The energetics and the structures of gearlike SiNTs are shown to depend primarily on the diameter of the tube, irrespective of the type (zigzag, armchair, or chiral). In contrast, the energy gap is very sensitive to both the diameter and the type of the nanotube. © 2005 American Chemical Society.

Citation Format(s)

Investigation of possible structures of silicon nanotubes via density-functional tight-binding molecular dynamics simulations and ab initio calculations. / Zhang, R. Q.; Lee, Ho-Lam; Li, Wai-Kee et al.
In: Journal of Physical Chemistry B, Vol. 109, No. 18, 12.05.2005, p. 8605-8612.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review