Environment dependent dynamic charge potential for silica: Application to nanoscale silica structures

We have developed a new interatomic potential based on density functional theory (DFT) capable of predicting the properties of small silica nanostructures. Our work offers the accuracy of DFT methods, while being much simpler and computationally inexpensive to implement, making it ideally suited to obtain global minima structures of large silica nanostructures. The above figure illustrates the variation in binding energy of small silica ground state structures as a function of cluster size, and the energy variation is fitted to a polynomial of the form E(n) = Eres + an−b. The above variation is very similar to that predicted by DFT, emphasizing the fact that our potential matches the trends predicted by DFT.