Structural Characterization of Single-Walled Carbon Nanotube Bundles by Experiment and Molecular Simulation

• Published in: Langmuir Vol. 21; no. 3; pp. 896 - 904
• Main Authors: Agnihotri, Sandeep, Mota, José P. B, Rostam-Abadi, Massoud, Rood, Mark J
• Format: Journal Article
• Language: English
• Published: Washington, DC American Chemical Society 01.02.2005
• Subjects: Chemistry; Exact sciences and technology; General and physical chemistry; Solid-gas interface; Surface physical chemistry; Monte Carlo method; Adsorption site; Adsorption capacity; Carbon nanotubes; Nitrogen; Carbon; Characterization; Gas solid adsorption; Singlewalled nanotube; Simulation; Low pressure; Isotherm; Raman spectrometry; Diameter
• DOI: 10.1021/la047662c
• ISSN: 0743-7463

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 at low relative pressure and the insensitivity of nanotube diameter toward adsorption on the external surface of the bundle at higher pressures. Simulations also reveal that samples containing thin nanotubes have less internal adsorption capacity that saturates at lower pressure than those comprising large diameter nanotubes. The fraction of open-ended nanotubes in a sample can be estimated by scaling the simulated internal adsorption inside nanotubes to obtain a near perfect fit between simulated and experimental isotherms. This procedure allows extrapolation of adsorption properties to conditions in which all nanotubes in the sample are open-ended.