Structures, electronic properties, and nonlinear optical properties of Ce/Dy-encapsulated C20-glycine: a density-functional theory investigation

Structures, electronic properties, and nonlinear optical (NLO) properties of Ce/Dy-encapsulated C20-glycine have been systematically studied using density-functional theory method. The results show that the encapsulated Ce/Dy atom increases the volume of C20 cage, by ~31.4 and 18.3 %, respectively. Besides the C20-glycine, the Ce@C20-glycine displays the thermodynamic stability, while the Dy@C20-glycine has high-kinetic stability and low chemical reactivity. The density of states (DOS) was beneficially used to analyze the main features of bonding interactions, and the OPDOS indicate that the orbitals at −18.4 eV exhibit strong antibonding character between Ce atom and C20 cage. In addition, the study also proposes that the structural modification by Ce/Dy atom weakens the NLO properties. Expectantly, this study could provide some theoretical insights into the potential applications in pharmacology, such as antitumor activity.