J Chem Phys. 2014 May 28;140(20):204709. doi: 10.1063/1.4879661.
The Journal of chemical physics
Chao-Sheng Lian, Jian-Tao Wang
PMID: 24880313 DOI: 10.1063/1.4879661
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(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.
