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

研究成果: Article査読

104 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)120-125
ページ数6
ジャーナルChemical Physics Letters
467
1-3
DOI
出版ステータスPublished - 2008 12月 15
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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