Tetrahedral honeycomb surface reconstructions of quartz, cristobalite and stishovite.

ABSTRACT: Crystalline silica (SiO₂) is a major material used in many technologies, yet the exact surface structures of silica polymorphs are still mostly unknown. Here we perform a comprehensive study of surface reconstructions of α-cristobalite (001), α-quartz (001) and stishovite (110) and (100) using evolutionary algorithm USPEX in conjunction with ab initio calculations. We found the well-known "dense surface" to be among low-energy reconstructions of α-quartz (001), as well as its previously proposed distorted version, which we call "shifted surface". For cristobalite and stishovite we show the formation of reconstructions without dangling bonds which share common features with well-known "dense surface" of α-quartz (001). We call them "dense cristobalite" and "dense stishovite" - al

SUBMITTER: Feya OD 

PROVIDER: S-EPMC6085356 | biostudies-literature | 2018 Aug

REPOSITORIES: biostudies-literature