Size effect of encased atom on absorption and nonlinear optical properties of embedded metallofullerenes M@C82 (M = Sc, Y, La)

Hui Hu, Wen Dan Cheng, Shu Ping Huang, Zhi Xie, Hao Zhang

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9 Scopus citations

Abstract

The linear absorption spectra and third-order nonlinear optical properties of M@C82 (M = Sc, Y, La) nanostructural materials, whose configurations were optimized at the unrestricted open shell UB3LYP level, are simulated by the sum-over-states combined with the time-dependent UB3LYP methods. The obtained results show that the electronic absorption bands have redshifts, and the values of third-order nonlinear optical polarizabilities and two-photon absorption cross sections increase for M@C82 fullerenes (M = Sc, Y, La) as the atomic radius of encased metal M increase in the order of Sc → Y → La. It is indicated that the electron-donating ability from the encased M atom to cage C82 decreases or the electron-accepting ability from C82 to M atom increases as the atomic radius of M increases, which results in third-order nonlinear optical response enhancement in the order of Sc@C82 < Y@C82 < La@C82. This gives a clue to design the nanostructural materials of encased fullerenes having a large nonlinear optical response.

Original languageEnglish (US)
Pages (from-to)737-749
Number of pages13
JournalJournal of Theoretical and Computational Chemistry
Volume7
Issue number4
DOIs
StatePublished - Aug 2008
Externally publishedYes

Bibliographical note

Funding Information:
This investigation was based on the work supported by the National Natural Science Foundation of China under project No. 20373073, the National Basic Research Program of China (No. 2007CB815307) and the Funds of Chinese Academy of Sciences (KJCX2-YW-H01), and Fujian Key Laboratory of Nanomaterials (No. 2006L2005).

Keywords

  • Density functional theory
  • Metallofullerenes
  • Nonlinear optic
  • Third-order polarizabilities
  • Two-photon absorption

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