Structural stability and aromaticity of pristine and doped graphene nanoflakes

被引：12

作者：

Akaishi, Akira ^{[1
,2
]}

Ushirozako, Makoto ^{[1
,2
]}

Matsuyama, Haruyuki ^{[1
,2
]}

Nakamura, Jun ^{[1
,2
]}

机构：

[1] Univ Electrocommun UEC Tokyo, Dept Engn Sci, Chofu, Tokyo 1828585, Japan

[2] Japan Sci & Technol Agcy, CREST, Kawaguchi, Saitama 3320012, Japan

来源：

JAPANESE JOURNAL OF APPLIED PHYSICS | 2018年 / 57卷 / 01期

基金：

日本学术振兴会;

关键词：

INDEPENDENT CHEMICAL-SHIFTS; ELECTRONIC-PROPERTIES; MAGNETIC-PROPERTIES; QUANTUM DOTS; NANORIBBONS; PLASMA; BORON; STABILIZATION; HYDROCARBONS; CHARACTER;

D O I：

10.7567/JJAP.57.0102BA

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We have quantitatively investigated the relationship between the aromaticity and structural stability of graphene nanoflakes (GNFs) using first-principles calculations. The aromaticity of each six-membered ring of GNFs is evaluated with the nucleus-independent chemical shifts (NICS). We have found that for armchair-edge GNFs, the degree of stability, that is, the edge formation energy, is proportional to the average NICS for all six-membered rings. Even for nitrogen-and boron-doped GNFs, the average NICS strongly correlates with the doping formation energy. Our results indicate that NICS is a good measure not only for the aromaticity but also for the structural stability of pristine/doped nanographene systems. (C) 2018 The Japan Society of Applied Physics

引用

页数：7

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