Structural characterization of single-walled carbon nanotube bundles by experiment and molecular simulation.

@article{Agnihotri2005StructuralCO,
  title={Structural characterization of single-walled carbon nanotube bundles by experiment and molecular simulation.},
  author={Sandeep Agnihotri and Jos{\'e} P. B. Mota and M. Rostam-Abadi and Mark J. Rood},
  journal={Langmuir : the ACS journal of surfaces and colloids},
  year={2005},
  volume={21 3},
  pages={
          896-904
        }
}
A procedure, combining molecular simulation, Raman spectroscopy, and standard nitrogen adsorption, is developed for structural characterization of single-walled carbon nanotube (SWNT) samples. Grand canonical Monte Carlo simulations of nitrogen adsorption are performed on the external and internal adsorption sites of homogeneous arrays of SWNTs of diameters previously determined by Raman spectroscopy of the sample. The results show the importance of the peripheral grooves of a nanotube bundle… 
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