Abstract
We report an extremely energetically favorable tetrahedral structure of the (SiO2)10 cluster predicted by density-functional calculations. This structure is predicted to have an electronic energy gap lower than its isomers reported early and bulk α-quartz, highly localized frontier orbitals at the nonbridging oxygen atoms, a unique IR spectrum, and a propensity to assemble into a variety of higher-dimension structures. This structure, if synthesized, is expected to not only provide a new porous material, but also to have potential applications, particularly in surface technology.
| Original language | English |
|---|---|
| Article number | 205404 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 70 |
| Issue number | 20 |
| DOIs | |
| Publication status | Published - Nov 2004 |
Publisher's Copyright Statement
- COPYRIGHT TERMS OF DEPOSITED FINAL PUBLISHED VERSION FILE: Zhao, M. W., Zhang, R. Q., & Lee, S. T. (2004). Stable tetrahedral structure of the silica cluster (SiO2) 10. Physical Review B - Condensed Matter and Materials Physics, 70(20), [205404]. https://doi.org/10.1103/PhysRevB.70.205404. The copyright of this article is owned by American Physical Society.