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Título: | Ab initio modelling of molecular hydrogen rotation in the outside of carbon nanotubes |
Autor: | Lara Castells, María Pilar de CSIC ORCID ; Mitrushchenkov, Alexander O. | Palabras clave: | Carbon nanotubes Quantum confinement Molecular hydrogen rotation Curvature-dependent dipole |
Fecha de publicación: | 10-dic-2018 | Editor: | Taylor & Francis | Citación: | Molecular Physics 117: 1746-1757 (2019) | Resumen: | 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 H-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 H 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%. | Descripción: | 13 pags., 4 figs., 6 tabs. | Versión del editor: | http://dx.doi.org/10.1080/00268976.2018.1555340 | URI: | http://hdl.handle.net/10261/207549 | DOI: | 10.1080/00268976.2018.1555340 | Identificadores: | doi: 10.1080/00268976.2018.1555340 issn: 1362-3028 |
Aparece en las colecciones: | (CFMAC-IFF) Artículos |
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Supplementary material.pdf | 212,46 kB | Adobe PDF | Visualizar/Abrir | |
Ab initio modelling.pdf | 1,49 MB | Adobe PDF | Visualizar/Abrir |
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