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査読

48 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)278-283
ページ数6
ジャーナルChemical Physics Letters
480
4-6
DOI
出版ステータスPublished - 2009 10 8
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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