Journal
STRUCTURAL CHEMISTRY
Volume 24, Issue 2, Pages 463-470Publisher
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11224-012-0098-8
Keywords
Endohedral metallofullerene (EMF); Density-functional theory (DFT); HOMO-LUMO; Density of states (DOS); Nonlinear optical (NLO) property
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Structures, electronic properties, and nonlinear optical (NLO) properties of Ce/Dy-encapsulated C-20-glycine have been systematically studied using density-functional theory method. The results show that the encapsulated Ce/Dy atom increases the volume of C-20 cage, by similar to 31.4 and 18.3 %, respectively. Besides the C-20-glycine, the Ce@C-20-glycine displays the thermodynamic stability, while the Dy@C-20-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 C-20 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.
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