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The structure, energetics and thermal evolution of SiGe nanotubes.

Authors
Type
Published Article
Journal
Nanotechnology
1361-6528
Publisher
IOP Publishing
Publication Date
Volume
20
Issue
31
Pages
315705–315705
Identifiers
DOI: 10.1088/0957-4484/20/31/315705
PMID: 19597260
Source
Medline
License
Unknown

Abstract

The structure, energetics and thermal behavior of all the SiGe nanotubes in armchair and zigzag structures (n = 4-10) and two atomic arrangement types are investigated using the ab initio method and classical molecular dynamics simulations. Gearlike and puckering configurations of SiGe nanotubes are obtained. The simulation results indicate that large-diameter nanotubes are more stable than small-diameter ones. Moreover, the type 1 (alternating atom arrangement type) zigzag nanotubes are always more energetically favorable than the type 2 (layered atom arrangement type) zigzag nanotubes. During the melting process, the melting-like structural transformations from the initial nanotube to the compact nanowire take place first, and then the compact nanowires are changed into agglomerate structures at higher temperature. It is also found that the melting-like temperatures of Ge-substituted silicon nanotubes decrease with increase of the Ge concentration.

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