title: Adsorption of Hydrogen Molecules on Carbon Nanotubes Using Quantum Chemistry and Molecular Dynamics.
abstract: Physisorption and storage of molecular hydrogen on single-walled carbon nanotube (SWCNT) of various diameters and chiralities are studied by means of classical molecular dynamics (MD) simulations and a force field validated using DFT-D2 and CCSD(T) calculations. A nonrigid carbon nanotube model is implemented with stretching (C-C) and valence angle potentials (C-C-C) formulated as Morse and Harmonic cosine potentials, respectively. Our results evidence that the standard Lennard-Jones potential fails to describe the H2-H2 binding energies. Therefore, our simulations make use of a potential that contains two-body term with parameters obtained from fitting CCSD(T)/CBS binding energies. From our MD simulations, we have analyzed the interaction energies, radial distribution functions, gravimetric densities (% wt), and the distances of the adsorbed H2 layers to the three zigzag type of nanotubes (5,0), (10,0), and (15,0) at 100 and 300 K.
authors.affiliation: Dipartimento di di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia , Via Elce di Sotto 8, 06123 Perugia, Italy.
authors.forename: N
authors.initials: N
authors.lastname: Faginas-Lago
authors.affiliation: Dipartimento di di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia , Via Elce di Sotto 8, 06123 Perugia, Italy.
authors.forename: D
authors.initials: D
authors.lastname: Yeni
authors.affiliation: Chemical Physics Department and Institute for Theoretical and Computational Chemistry (IQTUB), Universitat de Barcelona , Martí i Franqués 1, 08028 Barcelona, Spain.
authors.forename: F
authors.initials: F
authors.lastname: Huarte
authors.affiliation: Departamento de Química, Módulo 13, Universidad Autónoma de Madrid , 28049 Madrid, Spain.|Instituto Madrileño de Estudios Avanzados en Nanociencia (IMDEA-Nanociencia) , Cantoblanco, 28049 Madrid, Spain.
authors.forename: Y
authors.initials: Y
authors.lastname: Wang
authors.affiliation: Departamento de Química, Módulo 13, Universidad Autónoma de Madrid , 28049 Madrid, Spain.|Instituto Madrileño de Estudios Avanzados en Nanociencia (IMDEA-Nanociencia) , Cantoblanco, 28049 Madrid, Spain.
authors.forename: M
authors.initials: M
authors.lastname: Alcamí
authors.affiliation: Departamento de Química, Módulo 13, Universidad Autónoma de Madrid , 28049 Madrid, Spain.|Instituto Madrileño de Estudios Avanzados en Nanociencia (IMDEA-Nanociencia) , Cantoblanco, 28049 Madrid, Spain.|Condensed Matter Physics Center (IFIMAC), Universidad Autónoma de Madrid , 28049 Madrid, Spain.
authors.forename: F
authors.initials: F
authors.lastname: Martin