Geometric and electronic properties of MnC60±1,0 (M = Li, Na, K, n = 1–12) clusters

Abstract

We have performed a density functional theory study on the structural and electronic properties of MnC60±1,0 (M = Li, Na, K, n = 1–12) cluster. The different structural parameters can lead to the various configurations of alkali atoms on the fullerene. The Li atoms can be located on pentagonal rings dispersedly. While for the Na and K atoms, a small atomic cluster consisting of the trimer and tetramer units is more suitable due to the good structural matching with the fullerene. Moreover, we find that the charge states would affect the adsorptions of the alkali atoms on the fullerene. The size of clustering increases as the electrons surrounding the alkali atoms decrease. The main reason is that removing electrons from the alkali atoms reduces the metallic cohesion among them, and then the repulsion interaction among the alkali cations and the attraction from fullerene begin to play the key role to make the alkali atoms coating dispersedly.