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• W2052576644 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." @default.
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• W2052576644 date "2009-08-01" @default.
• W2052576644 modified "2023-10-09" @default.
• W2052576644 title "Theoretical study on third-order nonlinear optical properties in hexagonal graphene nanoflakes: Edge shape effect" @default.
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• W2052576644 doi "https://doi.org/10.1016/j.cplett.2009.07.035" @default.
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