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Title: Three-dimensional polymeric structures of single-wall carbon nanotubes

We explore by ab initio calculations the possible crystalline phases of polymerized single-wall carbon nanotubes (P-SWNTs) and determine their structural, elastic, and electronic properties. Based on direct cross-linking and intertube sliding-assisted cross-linking mechanisms, we have identified a series of stable three-dimensional polymeric structures for the zigzag nanotubes up to (10,0). Among proposed P-SWNT phases, the structures with favorable diamond-like sp{sup 3} intertube bonding configuration and small tube cross-section distortion are found to be the most energetically stable ones. These polymeric crystalline phases exhibit high bulk and shear moduli superior to SWNT bundles, and show metallic or semiconducting properties depending on the diameter of constituent tubes. We also propose by hydrostatic pressure simulations that the intertube sliding between van der Waals bonded nanotubes may be an effective route to promote the polymerization of SWNTs under pressure.
Authors:
;  [1]
  1. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China)
Publication Date:
OSTI Identifier:
22304340
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 20; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CARBON NANOTUBES; CROSS SECTIONS; CROSS-LINKING; SIMULATION; VAN DER WAALS FORCES