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- W2019911055 abstract "• 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." @default.
- W2019911055 created "2016-06-24" @default.
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- W2019911055 date "2014-03-01" @default.
- W2019911055 modified "2023-09-26" @default.
- W2019911055 title "Open-shell characters and second hyperpolarizabilities for hexagonal graphene nanoflakes including boron nitride domains" @default.
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- W2019911055 doi "https://doi.org/10.1016/j.cplett.2014.02.010" @default.
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