Effect of nanocarbon surface curvature on interactions with lithium and its ion

Abstract

Abstract The electronic properties of nanocarbons can be tuned via doping. In this study, the interaction energies of Li with (n,n)-carbon belts (n = 5–20) are investigated using density functional theory to clarify the effect of curvature on doping. The magnitude of the interaction energies range from −20.6 to −14.8 kcal mol−1, with a maximum at n = 8. Essentially, two types of charge transfer occur, depending on the carbon belt diameter. For n ≥ 8, the charge is widely distributed on the carbon belt, whereas for n < 8, back-donation charge transfer to Li occurs.