Ab initio modelling of molecular hydrogen rotation in the outside of carbon nanotubes - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Molecular Physics Année : 2019

Ab initio modelling of molecular hydrogen rotation in the outside of carbon nanotubes

Résumé

A first-principle modelling of hydrogen molecular rotation in the outside of carbon nanotubes is presented. Density functional theory (DFT)-based symmetry-adapted perturbation theory (SAPT) is first applied to analyse the influence of the rotation on the dispersion and dispersionless H2-nanotube interaction for both sub- and nanometer-sized tubes. An adsorbate three-dimensional wave-function treatment is then applied to calculate the molecular energy levels of the rotating hydrogen molecule. As a key difference with the H2 located inside the tubes, the SAPT-based analysis indicates a marked influence of a nanotube curvature-induced dipole on the angular-dependent balance of exchange-repulsion, electrostatic, and dispersion contributions for narrow nanotubes. As a result, the landscape of molecular energy levels depends strongly on the diameter of the porous material. In addition, an effective one-dimensional model is proposed to account for the nuclear motion, reproducing full-dimensional approach within less than 1%.

Dates et versions

hal-02464725 , version 1 (03-02-2020)

Identifiants

Citer

María Pilar de Lara-Castells, Alexander Mitrushchenkov. Ab initio modelling of molecular hydrogen rotation in the outside of carbon nanotubes. Molecular Physics, 2019, 117 (13), pp.1746-1757. ⟨10.1080/00268976.2018.1555340⟩. ⟨hal-02464725⟩
26 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More