We elucidate the structural properties of amorphous [Formula presented] by first-principles molecular dynamics. The calculated structure factor is in very good agreement with experiments, as well as the number of corner- and edge-sharing tetrahedra. By focusing on the sequences of Si atoms linked via intra- and intertetrahedral bonds, we identify the predominant structural motifs. The sequences involving both corner- and edge-sharing connections are significantly more frequent than those formed exclusively by edge-shared Si atoms. Our results clarify a longstanding controversy on the structure of this prototypical disordered network-forming material. © 2003 The American Physical Society.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
Celino, M., & Massobrio, C. (2003). Origin of Network Connectivity and Structural Units in Amorphous [Formula presented]. Physical Review Letters, 90(12), 4 -. https://doi.org/10.1103/PhysRevLett.90.125502