TY - JOUR
T1 - Theoretical study on third-order nonlinear optical properties in hexagonal graphene nanoflakes
T2 - Edge shape effect
AU - Nagai, Hiroshi
AU - Nakano, Masayoshi
AU - Yoneda, Kyohei
AU - Fukui, Hitoshi
AU - Minami, Takuya
AU - Bonness, Sean
AU - Kishi, Ryohei
AU - Takahashi, Hideaki
AU - Kubo, Takashi
AU - Kamada, Kenji
AU - Ohta, Koji
AU - Champagne, Benoît
AU - Botek, Edith
N1 - Funding Information:
This work is supported by Grant-in-Aid for Scientific Research (Nos. 21350011 and 20655003) from Japan Society for the Promotion of Science (JSPS), Grant-in-Aid for Scientific Research on Priority Areas (No. 18066010) from the Ministry of Education, Science, Sports and Culture of Japan, and the global COE (center of excellence) program ‘Global Education and Research Center for Bio-Environmental Chemistry’ of Osaka University. E.B. thanks the IUAP Program No. P6-27 for her postdoctoral grant. B.C. thanks the Belgian National Fund for Scientific Research for his Research Director position.
PY - 2009/8/6
Y1 - 2009/8/6
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2009.07.035
DO - 10.1016/j.cplett.2009.07.035
M3 - Article
AN - SCOPUS:67651248010
SN - 0009-2614
VL - 477
SP - 355
EP - 359
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -