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

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• 作者：Kyohei Yoneda ; ^{yoneda@cheng.es.osaka-u.ac.jp" class="auth_mail} ; Hiroshi Matsui ; Kotaro Fukuda ; Shota Takamuku ; Ryohei Kishi ; Masayoshi Nakano ; ^{mnaka@cheng.es.osaka-u.ac.jp" class="auth_mail}
• 刊名：Chemical Physics Letters
• 出版年：18 March, 2014
• 年：2014
• 卷：595-596
• 期：Complete
• 页码：220-225
• 全文大小：2636 K

文摘

The relationships between open-shell characters (y) and second hyperpolarizabilities (纬) 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 纬 values in accordance with the y-纬 correlation: the largest 纬 of the intermediate open-shell BN-HGNFs is about 3.5 times as large as that of the closed-shell analog.