Research Article
Evolution Mechanism of Metallic Dioxide MO2 (M = Mn, Ti) from Nanorods to Bulk Crystal: First-Principles Research
Table 4
Surface energy (
) and cohesive energy (
) of rutile TiO
2 crystal, bulk surface, and nanorod models.
| | Models | (eV) | (Å) | (Å) | (Å2) | (eV) | (Jm−2) | (eV) |
| Crystal | Ti2O4 | | — | — | — | — | — | |
| Bulk surface | T(100) | | 2.9528 | 13.7748 | 81.3473 | 6.3510 | 1.2492 | | T(110) | | 2.9528 | 12.9870 | 76.6949 | 5.5137 | 1.1503 | |
| Microfacet | T[(100 × 110)] | | 2.9528 | 44.6000 | 131.6929 | 9.7551 | 1.1852 | |
| Nanorod | TNR | | 2.9528 | 60.6920 | 179.2087 | 13.5744 | 1.2119 | | TNR | | 2.9528 | 77.9360 | 230.1260 | 17.8022 | 1.2377 | | TNR | | 2.9528 | 102.5320 | 302.7520 | 23.4859 | 1.2412 | |
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