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

Summary

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 costs had been calculated in response to the strategies of Mulliken, Voronoi, Bader, Hirshfeld, CM5, DDEC6. It’s proven that these strategies can lead to totally different cost quantities, however the qualitative conduct of the relative cost doesn’t depend upon the chosen technique. 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 basically with one another.