Density functional and force field modeling of multi-walled WS2 nanotubes

Andrei V. Bandura,Sergey I. Lukyanov,Anton V. Domnin,Dmitry D. Kuruch,Robert A. Evarestov

Computational and Theoretical Chemistry（2023）

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摘要

•A new force field proposed for modeling WS2-based multi-walled nanotubes.•Force field and DFT results show good agreement for double and triple-walled NTs.•Walls in the armchair and zigzag multi-walled NTs show different longitudinal shift.•Armchair and chiral multi-walled NTs exhibit a quasi-facetted structure.•Zigzag multi-walled NTs are more stable than armchair and periodic chiral ones.

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关键词

Interatomic potentials,Multiobjective optimization,Genetic algorithms,Multi-walled nanotubes,DFT calculations,Nanotube wall shape

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