Li-decorated carbon nanotubes: charge analysis

Abstract

The paper considers the redistribution of the charge density in a carbon nanotube caused by the adsorption of a lithium atom on it. The effective lithium charges were calculated according to the methods of Mulliken, Voronoi, Bader, Hirshfeld, CM5, DDEC6. It is shown that these methods can result in different charge amounts, but the qualitative behavior of the relative charge does not depend on the chosen method. An analysis of the topology of the charge density shows that the interaction of lithium atoms with the tube increases with an increase in the concentration of lithium until the lithium atoms begin to interact essentially with each other.