DFT Studies of Single Lithium Adsorption on Coronene

Abstract

Density functional theory (DFT) calculations were performed to study the adsorption of neutral and cationic forms of single lithium (Li) on representative original and each of oxygen/sulfur-terminated coronene monolayer surfaces. First, the monolayers of coronene structures were prepared. Next, Li/Li+ adsorptions were investigated on the surfaces of the already optimised coronene models. The results indicate that the singular coronene models can be considered as appropriate surfaces for Li/Li+ adsorption, with stronger Li+ adsorption. Localisations of LI/Li+ species were carefully examined at the central carbon zone of the monolayer surface; however, only one model showed discrepancy by getting localised at the monolayer edge. Energy levels and distribution patters for the molecular orbitals indicate the effects of atomic terminations and Li/Li+ adsorptions, in which the singular and Li+-adsorbed models reveal identical results. Atomic-scale nuclear quadrupole resonance (NQR) properties were also evaluated, with the results indicating that the atomic properties can determine the major electronic properties for applying the coronene structure for specific applications.