Haeckelites: A promising anode material for lithium batteries application. An ab initio and molecular dynamics theoretical study

Using both ab initio and molecular dynamics calculations, the authors have investigated the lithium interaction with carbon nanotubes and the recently reported haeckelite nanotubes. Their results show that lithium metals interact preferably with the pentagonal and heptagonal rings of the haeckelite rather than the hexagonal of the carbon nanotube. The structural and electronic differences between the carbon and haeckelite nanotubes result in different binding energies of lithium metals. Thus, haeckelites are more promising materials for lithium storage applications than carbon nanotubes. They report that this carbon material can store Li metals with a density of $LiC1.6$⁠.