A neural-network potential through charge equilibration for WS: From clusters to sheets.
Journal:
The Journal of chemical physics
Published Date:
Dec 21, 2017
Abstract
In the present work, we use a machine learning method to construct a high-dimensional potential for tungsten disulfide using a charge equilibration neural-network technique. A training set of stoichiometric WS clusters is prepared in the framework of density functional theory. After training the neural-network potential, the reliability and transferability of the potential are verified by performing a crystal structure search on bulk phases of WS and by plotting energy-area curves of two different monolayers. Then, we use the potential to investigate various triangular nano-clusters and nanotubes of WS. In the case of nano-structures, we argue that 2H atomic configurations with sulfur rich edges are thermodynamically more stable than the other investigated configurations. We also studied a number of WS nanotubes which revealed that 1T tubes with armchair chirality exhibit lower bending stiffness.
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