Structural Chemistry

, Volume 24, Issue 2, pp 463–470 | Cite as

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

  • Liang Xu
  • Huayu Tang
  • Chao Li
  • Feng Li
  • Xiaojun Li
  • Shuqing Tao
Original Research
First Online:
Received:
Accepted:

Abstract

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.

Keywords

Endohedral metallofullerene (EMF) Density-functional theory (DFT) HOMO–LUMO Density of states (DOS) Nonlinear optical (NLO) property 
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Copyright information

© Springer Science+Business Media, LLC 2012

Authors and Affiliations

  • Liang Xu
    • 1
  • Huayu Tang
    • 2
  • Chao Li
    • 1
  • Feng Li
    • 1
  • Xiaojun Li
    • 3
  • Shuqing Tao
    • 1
  1. 1.Department of OrthopedicThe Second Affiliated Hospital of Harbin Medical UniversityHarbinPeople’s Republic of China
  2. 2.Department of OrthopedicThe First Affiliated Hospital of Jiamusi UniversityJiamusiPeople’s Republic of China
  3. 3.School of Chemistry and Chemical EngineeringXi’an University of Arts and ScienceXi’anPeople’s Republic of China

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