Theoretical study on third-order nonlinear optical properties in hexagonal graphene nanoflakes: Edge shape effect

Hiroshi Nagai, Masayoshi Nakano, Kyohei Yoneda, Hitoshi Fukui, Takuya Minami, Sean Bonness, Ryohei Kishi, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek

Research output: Contribution to journalArticlepeer-review

62 Citations (Scopus)

Abstract

Using hybrid density functional theory methods, we investigate the second hyperpolarizabilities (γ) of hexagonal shaped finite graphene fragments, which are referred to as hexagonal graphene nanoflakes (HGNFs), with two types of edge shapes: zigzag (Z) and armchair (A) edges. It is found that Z-HGNF, which gives intermediate diradical characters (y), exhibits about 3.3 times larger orthogonal components of γ (γxxxx = γyyyy in this case) than A-HGNF, which gives zero y value (closed-shell system). The γ density analysis reveals that this enhancement originates in the significant contribution of γ densities on edge regions in Z-HGNF. These observations strongly indicate that Z-HGNF is a promising candidate of open-shell singlet NLO systems.

Original languageEnglish
Pages (from-to)355-359
Number of pages5
JournalChemical Physics Letters
Volume477
Issue number4-6
DOIs
Publication statusPublished - 2009 Aug 6

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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