Dimensional crossover and quantum effects of gases adsorbed on nanotube bundles

M. Mercedes Calbi, W. Milton Cole

Research output: Contribution to journalArticlepeer-review

58 Scopus citations


Adsorption properties of several gases (Ne, CH4, Ar, and Xe) on the external surface of a carbon nanotube bundle are investigated. Calculations are performed at low coverage and variable temperature, and for some fixed temperatures as a function of coverage. Within a simple model (in the limit of very low coverage) we are able to study the evolution of the film's thermal properties from those of a one dimensional (1D) fluid to those of a 2D film. In addition, grand canonical Monte Carlo simulations are performed in order to identify a second-layer groove phase that occurs once a monolayer of atoms covers the external surface. We derive from the simulations the isosteric heat, compressibility, and specific heat as a function of coverage. We evaluate alternative models in order to derive quantum corrections to the classical results. We compare our findings with those of recent adsorption experiments.

Original languageEnglish (US)
Article number115413
Pages (from-to)1154131-11541312
Number of pages10387182
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number11
StatePublished - Sep 15 2002

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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