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.

摘要

该论文考虑了由锂原子吸附在碳纳米管上引起的电荷密度的重新分布。根据 Mulliken、Voronoi、Bader、Hirshfeld、CM5、DDEC6 的方法计算有效锂电荷。结果表明，这些方法可以产生不同的电荷量，但相对电荷的定性行为并不取决于所选择的方法。对电荷密度拓扑结构的分析表明，锂原子与管子的相互作用随着锂浓度的增加而增加，直到锂原子开始基本上相互相互作用。