title: Generalizing thermodynamic properties of bulk single-walled carbon nanotubes.
abstract: The enthalpy and Gibbs free energy thermodynamical potentials of single walled carbon nanotubes were studied of all types (armchairs, zig-zags, chirals (n>m), and chiral (n<m)). Bulk values of these thermodynamic potentials were obtained using a previously demonstrated robust method based on semi-empirical PM3 calculations and an extrapolated cluster approach. Those values were used to study the relationship between the thermodynamic potentials and the diameter of the nanotube. Results of this study led to the proposal of a single equation for the thermodynamical potential of [Formula: see text] or [Formula: see text] (assembly of nanotubes from atoms) versus the chiral vector indexesnandmfor any given nanotube. The equations show a good level of accuracy in predicting thermodynamic potentials for practical applications.
authors: Department of Chemistry, California State University , Dominguez Hills, CA 90747, USA.
authors: Kenneth R
authors: KR
authors: Rodriguez
authors: Department of Chemistry, The Ohio State University , Columbus, OH 43210-1173, USA.
authors: Marvin A
authors: 0000-0002-7214-0753
authors: MA
authors: Malone
authors: Department of Chemistry, California State University , Dominguez Hills, CA 90747, USA.
authors: Warren A
authors: WA
authors: Nanney
authors: Department of Chemistry, California State University , Dominguez Hills, CA 90747, USA.
authors: Cassandra J
authors: CJ
authors: A Maddux
authors: Department of Chemistry, The Ohio State University , Columbus, OH 43210-1173, USA.
authors: James V
authors: 0000-0001-5009-5472
authors: JV
authors: Coe
authors: Department of Chemistry, California State University , Dominguez Hills, CA 90747, USA.
authors: Hernán L
authors: HL
authors: Martínez