Antidot Effects on the Open-Shell Characters and Second Hyperpolarizabilities of Rectangular Graphene Nanoflakes
Antidot Effects on the Open-Shell Characters and Second Hyperpolarizabilities of Rectangular Graphene Nanoflakes
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DOI：
10.1002/qua.24089
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发表时间：
2013-02
影响因子：
2.2
通讯作者：
Kyohei Yoneda;Shu Minamide;Taishi Yamada;S. Ito;Takuya Minami;R. Kishi;Y. Shigeta;M. Nakano
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文献类型：
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作者：
Kyohei Yoneda;Shu Minamide;Taishi Yamada;S. Ito;Takuya Minami;R. Kishi;Y. Shigeta;M. Nakano
利用远程校正的自旋不受限制密度泛函理论方法，研究了带反点结构和不带反点结构的矩形石墨烯纳米片（分别称为反点和完美石墨烯纳米片）的反点结构对其开壳特性和二次超极化率(c)的影响。结果表明，两种GNFs表现出不同的多自由基特征；反点GNF表现为中间开壳性质，而完美GNF则表现为接近纯四基性质。这种开壳性质的反点结构依赖可以用它们的自然轨道分布来解释。这种开壳字符的差异影响了它们的c值；反点GNF的c约为完美GNF的1.7倍，这一特征与我们之前关于c. V . c. 2012 Wiley Periodicals, Inc.的歧根特征依赖的结果一致。
Using the long-range corrected spin-unrestricted density functional theory method, the impact of antidot structure on the open-shell character and the second hyperpolarizability (c) of graphene nanoflakes (GNFs) has been investigated for rectangular GNFs with and without antidot structure, referred to as antidot and perfect GNFs, respectively. It is found that the two GNFs exhibit different multiradical characters; the antidot GNF shows intermediate open-shell character in contrast to the perfect GNF presenting nearly pure tetraradical character. This antidot structure dependence of open-shell character can be explained in terms of their natural orbital distributions. Such difference in open-shell characters affects their c values; the c of the antidot GNF is about 1.7 times larger than that of the perfect GNF, the feature of which is in agreement with our previous results on the diradical character dependence of c. V C 2012 Wiley Periodicals, Inc.