Signature of multiradical character in second hyperpolarizabilities of rectangular graphene nanoflakes

Hiroshi Nagai, Masayoshi Nakano, Kyohei Yoneda, Ryohei Kishi, Hideaki Takahashi, Akihiro Shimizu, Takashi Kubo, Kenji Kamada, Koji Ohta, Edith Botek, Benoît Champagne

Research output: Contribution to journalArticlepeer-review

81 Citations (Scopus)

Abstract

Using spin-unrestricted density functional theory methods, the second hyperpolarizabilities, γ, of rectangular graphene nanoflakes of different sizes have been investigated for their singlet ground state in conjunction with their open-shell character. It is shown that their multiradical nature leads to a unique dependence of the γ component along the armchair edges and that this behavior can be rationalized not only in terms of the diradical character (y0) derived from the HOMO and LUMO occupation numbers, but also in terms of the one (y1) derived from the HOMO-1 and LUMO+1 ones: the γ components are enhanced when the systems take intermediate y1 values in addition to intermediate y0 values.

Original languageEnglish
Pages (from-to)212-218
Number of pages7
JournalChemical Physics Letters
Volume489
Issue number4-6
DOIs
Publication statusPublished - 2010 Apr 9
Externally publishedYes

ASJC Scopus subject areas

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

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