Improved Dreiding force field for single layer black phosphorus

2019 ◽  
Vol 21 (30) ◽  
pp. 16804-16817 ◽  
Author(s):  
Lijun Deng ◽  
Nian Zhou ◽  
Shan Tang ◽  
Ying Li
Keyword(s):  
Molecular Dynamics ◽  
Particle Swarm Optimization ◽  
Force Field ◽  
Particle Swarm Optimization Algorithm ◽  
Single Layer ◽  
Md Simulations ◽  
Black Phosphorus ◽  
First Principle ◽  
Swarm Optimization ◽  
First Principle Calculations

We present an improved Dreiding force field for single layer black phosphorus (SLBP) obtained by first-principle calculations in conjunction with the particle swarm optimization algorithm and molecular dynamics (MD) simulations.

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