Computer simulation of the quartz surface: a combined ab initio and empirical potential approach

Abstract

We investigate several possible reconstructions of the (0 0 1) α-quartz surface by using a combinatory approach of classical and ab initio molecular dynamics (MD). Configurational space is efficiently explored by fast classical MD simulations with a semi-empirical three-body potential, which has been shown to be accurate in simulations of the bulk. These runs generate initial structures for further refinement by the accurate quantum MD method of Car–Parrinello [P. Car, M. Parrinello, Phys. Rev. Lett. 55 (1985) 2471]. Stable reconstructions of the quartz surface have been produced. They show the same pattern: formation of six- and three-membered rings. The same type of reconstruction was found in earlier full ab initio calculations [J.M. Rignanese, Ph.D. thesis, 1998]. The obtained structures were found to be local minima in the classical potential, thereby demonstrating the usefulness of the empirical potential for surface calculations. This allows for a fast characterisation of the surface reconstructions and their dynamical properties.