Effects of chlorine adatoms on small lithium nanoclusters adsorbed on graphene.

• Different adsorption height of Li atoms will affect the final structure on graphene. • Li atoms can form nanoclusters on graphene if the adsorption height is over 4 Å. • Cl atoms can affect the structure of Li nanoclusters adsorbed on graphene. Lithium (Li) atoms tend to form nanoclusters when they are adsorbed on a graphene surface, hampering the potential use of Li to modify graphene. The adsorption of chlorine (Cl) atoms can improve the charge-collecting ability of graphene. In this work, the effects of Cl adatoms on small Li nanoclusters adsorbed on opposing sides of a graphene surface are studied by first principles calculations of the adsorption energy, charge transfer, adsorption distance, charge density difference, total density of states (TDOS), and partial density of states (PDOS). The results show that the geometry and electronic structure of Li nanoclusters changed in the presence of Cl and that the interaction between Li adatoms and graphene is significantly enhanced. [ABSTRACT FROM AUTHOR]