Hydrogen Physisorption on Stone‐Wales Defect‐embedded Single‐walled Carbon Nanotubes
| Autor: | Nasim Anousheh, Afsaneh Okati, Fariba Sadat Hashemi, Hossein Z. Jooya, Alireza Zolfaghari |
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| Rok vydání: | 2009 |
| Předmět: |
Chemistry
Organic Chemistry Intermolecular force Stone–Wales defect Mechanical properties of carbon nanotubes Carbon nanotube Atomic and Molecular Physics and Optics law.invention Condensed Matter::Materials Science symbols.namesake Molecular dynamics Adsorption Physisorption Computational chemistry Chemical physics law Physics::Atomic and Molecular Clusters symbols General Materials Science Physical and Theoretical Chemistry van der Waals force |
| Zdroj: | Fullerenes, Nanotubes and Carbon Nanostructures. 17:324-335 |
| ISSN: | 1536-4046 1536-383X |
| Popis: | The adsorption of H2 on single‐walled carbon nanotubes with and without Stone‐Wales defect is investigated as a function of temperature. The physisorption phenomenon is simulated by extensive equilibrium molecular dynamics. The interatomic interactions (covalent bonds) between the carbon atoms within the nanotube wall were modeled by the well known bond order Tersoff potential. To include curvature dependence in nonbonding interactions, a previously developed empirical force field scheme with modified van der Waals interactions was used. The results of applying the curvature modified intermolecular force field, at 77, 300 and 600 K, under moderate pressure of 10 bar show that the amount of adsorption is strongly influenced by the applied temperature; and that the adsorption energy is higher for nanotubes without Stone‐Wales defect. |
| Databáze: | OpenAIRE |
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