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Keywords = nanohelicene

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42 pages, 17969 KB  
Review
Current State of Computational Modeling of Nanohelicenes
by Vitaly V. Porsev and Robert A. Evarestov
Nanomaterials 2023, 13(16), 2295; https://doi.org/10.3390/nano13162295 - 9 Aug 2023
Cited by 9 | Viewed by 2067
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 [...] Read more.
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. Full article
(This article belongs to the Special Issue First-Principle Calculation Study of Nanomaterials)
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14 pages, 2218 KB  
Article
Magnetic Properties of Zig-Zag-Edged Hexagonal Nanohelicenes: A Quantum Chemical Study
by Vitaly Porsev and Robert Evarestov
Nanomaterials 2023, 13(3), 415; https://doi.org/10.3390/nano13030415 - 19 Jan 2023
Cited by 8 | Viewed by 2114
Abstract
The atomic structure and electronic and magnetic properties of two zig-zag-edged hexagonal nanohelicenes of the second type [1.2] and [2.2] were studied by the density functional theory. These objects possess a helical periodicity and belong to the fifth family of line symmetry groups [...] Read more.
The atomic structure and electronic and magnetic properties of two zig-zag-edged hexagonal nanohelicenes of the second type [1.2] and [2.2] were studied by the density functional theory. These objects possess a helical periodicity and belong to the fifth family of line symmetry groups in their global energy minimum. These nanohelicenes were shown by us to be diamagnetic metals that undergo spontaneous symmetry breaking into antiferromagnetic semiconductors as a result of the Mott–Hubbard metal-insulator transition. However, under some torsional stress, a reversible transformation to a diamagnetic metal can take place, which is promising for the use of nanohelicenes in electro-magneto-mechanical nanodevices. Full article
(This article belongs to the Section Theory and Simulation of Nanostructures)
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