Studying physisorption processes and molecular friction of cycloparaphenylene molecules on graphene nano-sized flakes: role of π⋯π and CH⋯π interactions
| Autor: | Juan Carlos Sancho-García, Andrés Pérez-Guardiola, Ángel J. Pérez-Jiménez |
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| Přispěvatelé: | Universidad de Alicante. Departamento de Química Física, Química Cuántica |
| Rok vydání: | 2017 |
| Předmět: |
Materials science
Biomedical Engineering Energy Engineering and Power Technology 02 engineering and technology Physisorption processes 010402 general chemistry 01 natural sciences Industrial and Manufacturing Engineering law.invention chemistry.chemical_compound Physisorption Computational chemistry law Materials Chemistry Chemical Engineering (miscellaneous) Molecule Química Física Nano sized Graphene Process Chemistry and Technology Molecular friction Graphene nano-sized flakes 021001 nanoscience & nanotechnology Potential energy Molecular machine 0104 chemical sciences Monomer chemistry Chemistry (miscellaneous) Chemical physics Cycloparaphenylene molecules 0210 nano-technology |
| Zdroj: | RUA. Repositorio Institucional de la Universidad de Alicante Universidad de Alicante (UA) |
| Popis: | We theoretically study, by means of dispersion-corrected and cost-effective methods, the strength of non-covalent interactions between cyclic organic nanorings (i.e. [8]cycloparaphenylene molecule) and nano-sized (e.g. C96H24) graphene flakes acting as substrates. Both CH⋯π and π⋯π driven interactions are investigated, according to the relative orientation between the two weakly interacting monomers, whose potential energy profiles are accurately calculated in both cases. These configurations provide different physisorption curves, with the CH⋯π interaction leading to a larger well depth, and are found to slightly depend on edge effects of the nano-sized graphene flakes. Additionally, we fit the energy profiles to a compact (analytical) potential function, and study the atomic-scale friction between the molecule and the surface in the search of mechanisms for new molecular machines. This work is supported by the “Ministerio de Economía y Competitividad” of Spain and the “European Regional Development Fund” through project CTQ2014-55073-P. |
| Databáze: | OpenAIRE |
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