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

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
Pages (from-to)278-283
Number of pages6
JournalChemical Physics Letters
Volume480
Issue number4-6
DOIs
Publication statusPublished - 8 Oct 2009

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Yoneda, Kyohei ; Nakano, Masayoshi ; Kishi, Ryohei ; Takahashi, Hideaki ; Shimizu, Akihiro ; Kubo, Takashi ; Kamada, Kenji ; Ohta, Koji ; Champagne, Benoît ; Botek, Edith. / Third-order nonlinear optical properties of trigonal, rhombic and bow-tie graphene nanoflakes with strong structural dependence of diradical character. In: Chemical Physics Letters. 2009 ; Vol. 480, No. 4-6. pp. 278-283.
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Third-order nonlinear optical properties of trigonal, rhombic and bow-tie graphene nanoflakes with strong structural dependence of diradical character. / Yoneda, Kyohei; Nakano, Masayoshi; Kishi, Ryohei; Takahashi, Hideaki; Shimizu, Akihiro; Kubo, Takashi; Kamada, Kenji; Ohta, Koji; Champagne, Benoît; Botek, Edith.

In: Chemical Physics Letters, Vol. 480, No. 4-6, 08.10.2009, p. 278-283.

Research output: Contribution to journalArticle

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AU - Yoneda, Kyohei

AU - Nakano, Masayoshi

AU - Kishi, Ryohei

AU - Takahashi, Hideaki

AU - Shimizu, Akihiro

AU - Kubo, Takashi

AU - Kamada, Kenji

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AU - Champagne, Benoît

AU - Botek, Edith

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