Structural evolution of two-dimensional silicates using a "bond-switching" algorithm
- Boscoboinik, Alejandro Miguel
- Manzi, Sergio Javier
- Pereyra, Victor Daniel
- Mas, Walter Leonardo
- Boscoboinik, Jorge Anibal
DOIAbstract
Silicates are the most abundant materials in the earth's crust. In recent years, two-dimensional (2D) versions of them grown on metal supports (known as bilayer silicates) have allowed their study in detail down to the atomic scale. These structures are self-containing. They are not covalently bound to the metal support but interact with it through van der Waals forces. Like their three-dimensional counterparts, the 2D-silicates can form both crystalline and vitreous structures. Furthermore, the interconversion between vitreous to crystalline structures has been experimentally observed at the nanoscale. While theoretical work has been carried out to try to understand these transformations, a limitation for ab initio methods, and even molecu...
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