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纳米螺旋烯的计算建模现状

Current State of Computational Modeling of Nanohelicenes.

作者信息

Porsev Vitaly V, Evarestov Robert A

机构信息

Quantum Chemistry Department, Saint-Petersburg State University, St Petersburg 199034, Russia.

出版信息

Nanomaterials (Basel). 2023 Aug 9;13(16):2295. doi: 10.3390/nano13162295.

Abstract

This review considers the works that focus on various aspects of the theoretical description of nanohelicenes (other equivalent names are graphene spirals, graphene helicoid, helical graphene nanoribbon, or helical graphene)-a promising class of one-dimensional nanostructures. The intrinsic helical topology and continuous π-system lead to the manifestation of unique optical, electronic, and magnetic properties that are also highly dependent on axial and torsion strains. In this paper, it was shown that the properties of nanohelicenes are mainly associated with the peripheral modification of the nanohelicene ribbon. We have proposed a nomenclature that enables the classification of all nanohelicenes as modifications of some prototype classes.

摘要

本综述探讨了聚焦于纳米螺旋烯(其他等效名称有石墨烯螺旋、石墨烯螺旋体、螺旋形石墨烯纳米带或螺旋形石墨烯)理论描述各方面的研究工作,纳米螺旋烯是一类很有前景的一维纳米结构。其固有的螺旋拓扑结构和连续的π体系导致独特光学、电子和磁学性质的显现,这些性质还高度依赖于轴向和扭转应变。本文表明,纳米螺旋烯的性质主要与纳米螺旋烯带的外围修饰有关。我们提出了一种命名法,可将所有纳米螺旋烯分类为某些原型类别的修饰形式。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/306d/10458037/db1049d23a47/nanomaterials-13-02295-g001.jpg

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