First-principles investigations of proton generation in <italic>α</italic>-quartz

First-principles investigations of proton generation in α-quartz

Yue Yunliang¹, Song Yu^{2, 3}, Zuo Xu^{1, 4, †}

(color online) The reaction curve from the initial state (IS), the singly hydrogenated E 1 ′ configuration, to the final state (FS), the neutral oxygen vacancy with the proton dissociated and attached to a nearby oxygen atom like hydronium, via the intermediate state (IM), the H B + configuration.