Third-order nonlinear optical properties of trigonal, rhombic and bow-tie graphene nanoflakes with strong structural dependence of diradical character

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

研究成果: Article

47 引用 (Scopus)

抜粋

Using broken-symmetry hybrid density functional theory, we investigate the relationship between the diradical character and the second hyperpolarizabilities, γ, for a trigonal graphene nanoflake (trigonal GNF) and two types of GNFs with rhombic and bow-tie structures composed of two trigonal GNFs. It is shown that the GNF architecture has a large impact on the diradical character and subsequently on γ. In particular, γ of rhombic GNF with intermediate diradical character is found to be more than twice as large as that of bow-tie GNF with nearly pure diradical character. Then, switching from the singlet to triplet state rhombic GNF exhibits a significant reduction of γ.

元の言語English
ページ(範囲)278-283
ページ数6
ジャーナルChemical Physics Letters
480
発行部数4-6
DOI
出版物ステータスPublished - 2009 10 8
外部発表Yes

ASJC Scopus subject areas

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

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