Table 1 Surface energies and band gaps for considered “dense” surfaces and unreconstructed surfaces of α-cristobalite, α-quartz and stishovite.
From: Tetrahedral honeycomb surface reconstructions of quartz, cristobalite and stishovite
Surface | Surface energy, J/m2 | Band gap, eV |
|---|---|---|
Bulk α-cristobalite | 5.55 | |
O-terminated α-cristobalite (001) | 2.830 | 2.41 |
Dense cristobalite (001) | 0.560 | 5.06 |
Bulk α-quartz | 5.74 | |
O-terminated α-quartz (001) | 2.183 | 3.55 |
Dense surface (001) | 0.413 | 5.64 |
Shifted surface (001) | 0.404 | 5.52 |
Bulk stishovite | 5.45 | |
Stable stishovite (100) | 0.839 | 4.53 |
Cleaved stishovite (110) | 1.030 | 3.83 |
Dense stishovite (110) | 0.447 | 3.86 |
