The ReaxFF reactive force-field: development, applications and future directions

The reactive force-field(ReaxFF)interatomic potential is a powerful computational tool for exploring,developing and optimizing material properties.Methods based on the principles of quantum mechanics(QM),while offering valuable theoretical guidance at the electronic level,are often too computationally intense for simulations that consider the full dynamic evolution of a system.Alternatively,empirical interatomic potentials that are based on classical principles require significantly fewer computational resources,which enables simulations to better describe dynamic processes over longer timeframes and on larger scales.Such methods,however,typically require a predefined connectivity between atoms,precluding simulations that involve reactive events.The ReaxFF method was developed to help bridge this gap.Approaching the gap from the classical side,ReaxFF casts the empirical interatomic potential within a bond-order formalism,thus implicitly describing chemical bonding without expensive QM calculations.This article provides an overview of the development,application,and future directions of the ReaxFF method.

Formation, Structures and Electronic Properties of Silicene Oxides on Ag(111)

The formation, structural and electronic properties of silicene oxides（SOs） that result from the oxidation of silicene on Ag（111） surface have been investigated in the framework of density functional theory（DFT）.It is found that the honeycomb lattice of silicene on the Ag（111） surface changes after the oxidation. SOs are strongly hybridized with the Ag（111） surface so that they possess metallic band structures. Charge accumulation between SOs and the Ag（111） surface indicates strong chemical bonding, which dramatically affects the electronic properties of SOs. When SOs are peeled off the Ag（111） surface, however, they may become semiconductors.