Li-decorated carbon nanotubes: cost evaluation: Fullerenes, Nanotubes and Carbon Nanostructures: Vol 0, No 0



The paper considers the redistribution of the cost density in a carbon nanotube brought on by the adsorption of a lithium atom on it. The efficient lithium prices had been calculated in keeping with the strategies of Mulliken, Voronoi, Bader, Hirshfeld, CM5, DDEC6. It’s proven that these strategies may end up in totally different cost quantities, however the qualitative conduct of the relative cost doesn’t rely upon the chosen methodology. An evaluation of the topology of the cost density reveals that the interplay of lithium atoms with the tube will increase with a rise within the focus of lithium till the lithium atoms start to work together primarily with one another.


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