XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Antidot Structure Dependences of Open-shell Characters and Aromaticities for Hexagonal Graphene Nanoflakes
Kyohei Yoneda,1 Yudai Inoue,1 Tomoya Inui,1 Yasuteru Shigeta,1 Takashi Kubo,2 Benoît Champagne3 and Masayoshi Nakano1
1Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Japan
2Department of Chemistry, Graduate School of Science, Osaka University, Japan
3Laboratoire de Chimie Théorique (LCT), Facultés Universitaires Notre-Dame de la Paix (FUNDP), BELGIUM
The open-shell singlet state of graphene nanoflakes is at the origin of their unique physico-chemical properties. In this study, we theoretically investigate the open-shell characters and aromaticities of hexagonal graphene nanoflakes with different sizes of antidot structures, using the long-range corrected spin-unrestricted density functional theory, LC-UBLYP, method. It is found that the open-shell character exhibits an oscillatory behavior with increasing the size of the antidot structure, and the nucleus-independent chemical shift (NICS) – an index of aromaticity – also depends on the open-shell character. These antidot structure dependences are rationalized in terms of the variations in the HOMO–LUMO energy gaps, which is explained by the molecular orbital correlation diagram.


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