Chirality effect on Lithiation of narrow carbon nanotubes; bond order MD and DFT studies

Bond order force field molecular dynamic simulation and also a complimentary density functional theory method are employed for lithiation of narrow carbon nanotubes (CNTs). Since interior region of the narrow tubes (diameters < 7 Å) is strongly influenced by their walls' 'curvature effect', endo-lithiation occurs via formation of lithium chains. Whereas, in the case of exo-lithiation the absorbed lithium atoms form coaxial cylinders up to radiuses of 12 Å. Meanwhile, although to some extent chirality of the CNTs has minor effects on endo-litiation's distribution, the main factor in the total lithium storage capacity is the diameter. In addition, to obtain more applicable results this study is extended also for a bundle of the CNTs and it is seen that the adsorption energy and also the storage capacity enhance about 1.5 times. (paper)