Spin polarization and third-order nonlinear optical properties of open-shell singlet graphene nanoflakes

M. Nakano, K. Yoneda, H. Nagai, T. Kubo, K. Kamada, K. Ohta, B. Champagne, E. Botek

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Abstract

Spin polarization and third-order nonlinear optical properties, second hyperpoalrizabilities (γ), of open-shell singlet graphene nanoflakes (GNFs) with hexagonal, rhombic and bow-tie shapes are investigated using a hybrid density functional theory method. The spatial spin polarization exhibits a strong structural dependence, i.e., edge shape effect, and the diradical character is also found to depend on the structure of zigzag-edged nanoflakes. These structural dependences of diradical characters of graphene nanoflakes are expected to provide a novel control scheme of the γ values.
Original languageEnglish
Pages (from-to)392-398
Number of pages7
JournalAIP Conference Proceedings
Volume1504
DOIs
Publication statusPublished - 1 Jan 2012

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Nakano, M. ; Yoneda, K. ; Nagai, H. ; Kubo, T. ; Kamada, K. ; Ohta, K. ; Champagne, B. ; Botek, E. / Spin polarization and third-order nonlinear optical properties of open-shell singlet graphene nanoflakes. In: AIP Conference Proceedings. 2012 ; Vol. 1504. pp. 392-398.
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Spin polarization and third-order nonlinear optical properties of open-shell singlet graphene nanoflakes. / Nakano, M.; Yoneda, K.; Nagai, H.; Kubo, T.; Kamada, K.; Ohta, K.; Champagne, B.; Botek, E.

In: AIP Conference Proceedings, Vol. 1504, 01.01.2012, p. 392-398.

Research output: Contribution to journalArticle

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