Details

Autor(en) / Beteiligte

• Yoneda, Kyohei
• Matsui, Hiroshi
• Fukuda, Kotaro
• Takamuku, Shota
• Kishi, Ryohei
• Nakano, Masayoshi

Titel

Open-shell characters and second hyperpolarizabilities for hexagonal graphene nanoflakes including boron nitride domains

Ist Teil von

• Chemical physics letters, 2014-03, Vol.595-596, p.220-225

Ort / Verlag

Elsevier B.V

Erscheinungsjahr

2014

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• [Display omitted] •Graphene nanoflakes (GNFs) with boron nitride (BN) domains.•The open-shell characters vary depending on the BN-domain size.•The BN-domains in GNFs provide similar effects to antidot structures.•Second hyperpolarizability is enhanced in the intermediate open-shell character region. The relationships between open-shell characters (y) and second hyperpolarizabilities (γ) of hexagonal graphene nanoflakes including boron nitride domains (BN–HGNFs) are investigated using the long-range corrected spin-unrestricted density functional theory method. The y values are found to alternately decrease and increase with the BN-domain size in a similar manner to the antidot-size dependence of y in antidot HGNFs. It turns out that the variation of y significantly affects their γ values in accordance with the y–γ correlation: the largest γ of the intermediate open-shell BN–HGNFs is about 3.5 times as large as that of the closed-shell analog.