Understanding endohedral behaviors of ten-electron atomic and cluster system inside C60 from first-principles

Abstract

Abstract Endohedral fullerenes with remarkable properties and various potential applications currently constitute a focus area of interest in nanocarbon science. Recently reported endohedral fullerenes exhibiting fine-tuned properties are highly desirable for realizing enhanced functionality. This work systematically investigates endohedral fullerenes containing various atomic or cluster species with ten electrons inside C60 (termed X10e@C60) by density functional theory calculations. In particular, the nature of the interaction between the ten-electron species and fullerene cage in X10e@C60 has been discussed in detail considering the reduced density gradient, energy decomposition analysis, charge transfer, and orbital interaction analysis. The molecular electrostatic potential evidence in this study shows that endohedral fullerenes with neutral, cationic, and anionic species have the similar surfaces with C60, C60+, and C60−, respectively. And the dominating attractive contributions were different for the neutral, cationic, and anionic X10e@C60 systems during the physical process.