Theoretical study of third-order nonlinear optical properties in square nanographenes with open-shell singlet ground states

Masayoshi Nakano, Hiroshi Nagai, Hitoshi Fukui, Kyohei Yoneda, Ryohei Kishi, Hideaki Takahashi, Akihiro Shimizu, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek

Research output: Contribution to journalArticlepeer-review

97 Citations (Scopus)

Abstract

Using spin-unrestricted density functional theory methods, the second hyperpolarizabilities, γ, of square nanographenes presenting different diradical characters are investigated from the viewpoint of open-shell singlet nonlinear optical systems. For nanographenes with intermediate diradical character, the γ component along the armchair edges is enhanced and amounts to about four times the γ component along the zigzag edges, whereas these γ components are of similar amplitudes when the system displays nearly pure diradical character. These observations are in conformity with the diradical character dependence of γ predicted in our previous studies.

Original languageEnglish
Pages (from-to)120-125
Number of pages6
JournalChemical Physics Letters
Volume467
Issue number1-3
DOIs
Publication statusPublished - 2008 Dec 15
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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