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 journalArticle

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 - 15 Dec 2008

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Optical systems
Ground state
Density functional theory
Optical properties
optical properties
ground state
display devices
density functional theory

Cite this

Nakano, Masayoshi ; Nagai, Hiroshi ; Fukui, Hitoshi ; Yoneda, Kyohei ; Kishi, Ryohei ; Takahashi, Hideaki ; Shimizu, Akihiro ; Kubo, Takashi ; Kamada, Kenji ; Ohta, Koji ; Champagne, Benoît ; Botek, Edith. / Theoretical study of third-order nonlinear optical properties in square nanographenes with open-shell singlet ground states. In: Chemical Physics Letters. 2008 ; Vol. 467, No. 1-3. pp. 120-125.
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Theoretical study of third-order nonlinear optical properties in square nanographenes with open-shell singlet ground states. / Nakano, Masayoshi; Nagai, Hiroshi; Fukui, Hitoshi; Yoneda, Kyohei; Kishi, Ryohei; Takahashi, Hideaki; Shimizu, Akihiro; Kubo, Takashi; Kamada, Kenji; Ohta, Koji; Champagne, Benoît; Botek, Edith.

In: Chemical Physics Letters, Vol. 467, No. 1-3, 15.12.2008, p. 120-125.

Research output: Contribution to journalArticle

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T1 - Theoretical study of third-order nonlinear optical properties in square nanographenes with open-shell singlet ground states

AU - Nakano, Masayoshi

AU - Nagai, Hiroshi

AU - Fukui, Hitoshi

AU - Yoneda, Kyohei

AU - Kishi, Ryohei

AU - Takahashi, Hideaki

AU - Shimizu, Akihiro

AU - Kubo, Takashi

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AU - Ohta, Koji

AU - Champagne, Benoît

AU - Botek, Edith

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