Exohedral Hydrogen Chemisorption on a Carbon Nanotube: The Clustering Effect
| Autor: | Alessandro Curioni, Wanda Andreoni, Fabio Pietrucci, Oliver Gröning, Jaap M. H. Kroes |
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| Rok vydání: | 2011 |
| Předmět: |
Simulations
Nanotube Atomic-Hydrogen Hydrogen Single C-H Bonds Storage chemistry.chemical_element Carbon nanotube Molecular physics law.invention Condensed Matter::Materials Science Delocalized electron Density-Functional Theory Atomic orbital law Physical and Theoretical Chemistry Approximation Molecular-Dynamics Surfaces Coatings and Films Electronic Optical and Magnetic Materials General Energy chemistry Zigzag Chemisorption Density functional theory Adsorption Atomic physics |
| Zdroj: | The Journal of Physical Chemistry C. 116:269-275 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/jp208501b |
| Popis: | Density functional theory-based calculations of the (10,0) zigzag single-walled carbon nanotube with hydrogen chemisorbed exohedrally show that electron pairing and strain minimization lead hydrogen atoms to cluster and preferentially sit in axial configurations. This tendency to confine in highly ordered configurations contrasts with the results we obtain when we employ the widely used force field AIREBO that predicts a preference for a sparse hydrogen distribution. The nature of the frontier orbitals is significantly dependent on the specific configuration of the adsorbate, being either unperturbed delocalized states of the bare nanotube or localized "impurity" states. The infrared absorption spectrum calculated for a model with hydrogen bound both on the surface and at the edges of the nanotube allows an unambiguous assignment of the characteristic features observed for hydrogenated single-walled carbon nanotubes. |
| Databáze: | OpenAIRE |
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