Density functional and force field modeling of multi-walled WS2 nanotubes
Computational and Theoretical Chemistry(2023)
Abstract
•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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Key words
Interatomic potentials,Multiobjective optimization,Genetic algorithms,Multi-walled nanotubes,DFT calculations,Nanotube wall shape
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