Three-dimensional polymeric structures of single-wall carbon nanotubes

Journal Article · Wed May 28 04:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4879661· OSTI ID:22304340

Lian, Chao-Sheng; Wang, Jian-Tao ^[1]

---

1. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China)

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.

• OSTI ID: 22304340
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 20 Vol. 140; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
CARBON NANOTUBES
CROSS SECTIONS
CROSS-LINKING
SIMULATION
VAN DER WAALS FORCES