| Results of molecular dynamics simulation of adsorption properties of nanostructured carbon material are presented. Interaction of various small and large molecules with graphite, graphene layer, carbon nanotubes, and their bundles are studied. Selective permittivity both of single tube and tubes' bundles depending on their structures is demonstrated. Nanotube electronic density redistribution under the covalent functional modification of nanotubes is analyzed. Role of rings in adsorbate chemical structures is studied from the viewpoint of adsorption energy. Effect of one chain DNA immobilization on carbon nanotube arrays is discussed. Multiwall carbon nanotubes of various structures are simulated to determine optimal ones and multilayer contribution to adsorption energy. |
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