Structure and Nonlinear Optical Properties of Cationic Defects in Amorphous Silicon Dioxide. 1. Cluster Studies

摘要: We present the first systematic ab initio study of cationic defects in a-SiO2. Cluster models are employed to show that presence (H+, Li+, Be2+, Na+, and Mg2+) can have large effects on both structure (hyper)polarizabilities material. The interaction proton with cluster model demonstrates it is unique compared other group IA IIA cations study.