Force-field modeling of single-chirality-angle multi-walled WS2 nanotubes

IF 2.9 3区 物理与天体物理 Q3 NANOSCIENCE & NANOTECHNOLOGY Physica E-low-dimensional Systems & Nanostructures Pub Date : 2024-08-15 DOI:10.1016/j.physe.2024.116066
Sergey I. Lukyanov, Andrei V. Bandura, Dmitry D. Kuruch, Robert A. Evarestov
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Abstract

The experimentally observed dependencies of the average interwall distances on the number of walls and diameters of multi-walled WS2 nanotubes were reproduced in molecular mechanics simulations based on a recently developed force field. A common chiral angle was used for all walls inside each nanotube to ensure its one-dimensional periodicity. The data obtained make it possible to determine the nature of changes in the diameters of single-wall components inside the nanotube and variations in the distances between the walls in its inner, middle and outer parts. The stability of multi-walled nanotubes with respect to WS2 nanolayers and free single-wall components was evaluated.

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单手性角度多壁 WS2 纳米管的力场建模
基于最近开发的力场,分子力学模拟再现了实验观察到的平均壁间距离与多壁 WS2 纳米管的壁数和直径的关系。每个纳米管内的所有管壁都使用了一个共同的手性角,以确保其一维周期性。根据所获得的数据,可以确定纳米管内部单壁成分直径变化的性质,以及纳米管内部、中间和外部各壁之间距离的变化。评估了多壁纳米管相对于 WS2 纳米层和自由单壁成分的稳定性。
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来源期刊
CiteScore
7.30
自引率
6.10%
发文量
356
审稿时长
65 days
期刊介绍: Physica E: Low-dimensional systems and nanostructures contains papers and invited review articles on the fundamental and applied aspects of physics in low-dimensional electron systems, in semiconductor heterostructures, oxide interfaces, quantum wells and superlattices, quantum wires and dots, novel quantum states of matter such as topological insulators, and Weyl semimetals. Both theoretical and experimental contributions are invited. Topics suitable for publication in this journal include spin related phenomena, optical and transport properties, many-body effects, integer and fractional quantum Hall effects, quantum spin Hall effect, single electron effects and devices, Majorana fermions, and other novel phenomena. Keywords: • topological insulators/superconductors, majorana fermions, Wyel semimetals; • quantum and neuromorphic computing/quantum information physics and devices based on low dimensional systems; • layered superconductivity, low dimensional systems with superconducting proximity effect; • 2D materials such as transition metal dichalcogenides; • oxide heterostructures including ZnO, SrTiO3 etc; • carbon nanostructures (graphene, carbon nanotubes, diamond NV center, etc.) • quantum wells and superlattices; • quantum Hall effect, quantum spin Hall effect, quantum anomalous Hall effect; • optical- and phonons-related phenomena; • magnetic-semiconductor structures; • charge/spin-, magnon-, skyrmion-, Cooper pair- and majorana fermion- transport and tunneling; • ultra-fast nonlinear optical phenomena; • novel devices and applications (such as high performance sensor, solar cell, etc); • novel growth and fabrication techniques for nanostructures
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