Problems of Nonlinear Mechanics and Physics of Materials by Igor V. Andrianov & Arkadiy I. Manevich & Yuri V. Mikhlin & Oleg V. Gendelman

Author:Igor V. Andrianov & Arkadiy I. Manevich & Yuri V. Mikhlin & Oleg V. Gendelman
Language: eng
Format: epub
ISBN: 9783319922348
Publisher: Springer International Publishing

8 Conclusions

All-atomic modeling of long nanoribbon dynamics requires considerable computing resources and to solve this problem we propose a simple 2D model of a molecular chain that allows to describe folded and scrolled packages of nanoribbons. Here, we propose the most simplified 2D model of a two-dimensional chain, allowing to describe the scroll conformations of graphene-like single-layer nanoribbons of graphene, graphane, fluorographene, fluorographane (hydrogenated on one side and fluorinated on the other side graphene), graphone CH (partially hydrogenated on one side graphene) and fluorographone CF.

The Hamiltonian of the chain model (1) takes into account the longitudinal and flexural nanoribbon rigidness, as well as non-valent interactions between the transverse layers of nanoribbon atoms. Using the model, possible stationary states of the scrolls were obtained. The dependencies of energy, the number of coils, the inner and outer radii of the scrolled packing on the nanoribbon length was analyzed and it was shown that a scrolled packing is the most energetically favorable conformation for nanoribbons depicted above. The longer nanoribbons of graphone and fluorographone, a double-scrolled packing is more advantageous when the nanoribbon is symmetrically rolled into scrolls from opposite ends. The possibility of the existence of rolled packing for nanoribbon of fluorographene was shown and two different types of fluorographane rolls that in the chain model correspond to the left and right spirals of Archimedes were discovered. To verify the results obtained via the chain model we also used the full-atom model and found scrolled packings of graphene, graphane, fluorographene, fluorographane, graphone CH and fluorographone CF nanoribbons of different lengths. The chain model allows to find the scrolled packings for these nanoribbons with good accuracy.

The simplicity of the proposed model allows to consider the dynamics of molecular nanoribbon scrolls of sufficiently large lengths and at sufficiently large time intervals. The model can be used for the description of scrolled packings of molecular nanoribbons with the same surfaces (nanoribbons of boron nitride, silicene, phosphorene, carbon nitride, etc.), of the nanoribbons which sides have different chemical modification (nanoribbons of graphone and their analogs) and for describing the dynamics of multi-layered nanoribbons.

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