The H+ diffusion process was studied by using first-principles density-functional theory. This involved examining the stable bonding sites, migration pathways, and barrier heights of H+ in α-quartz. The H+ was found to bond to the bridging-O site in various ways, but always exhibited an attraction to neighbouring O atoms. This attraction provided a clue to understanding the diffusion pathways and barrier heights in this system.

Ab Initio Calculations of H+ Energetics in SiO2. P.E.Bunson, M.Di Ventra, S.T.Pantelides, R.D.Schrimpf, K.F.Galloway: IEEE Transactions on Nuclear Science, 1999, 46[6], 1568-73