Research Article
Evolution Mechanism of Metallic Dioxide MO2 (M = Mn, Ti) from Nanorods to Bulk Crystal: First-Principles Research
Table 3
Surface energy (
) and cohesive energy (
) of
α-MnO
2 crystal, bulk surface, and nanorod models.
| | | Models |
(eV) |
(Å) |
(Å) |
(Å2) | (eV) |
(Jm−2) |
(eV) |
| | Crystal | Mn8O16 | | — | — | — | — | — | |
| | Bulk surface | M(100) | | 2.9040 | 19.8440 | 57.6265 | 4.6843 | 0.6503 | | | M(110) | | 2.9040 | 14.3292 | 41.6116 | 3.5340 | 0.6794 | |
| | Microfacet | M[(100 × 110)] | | 2.9040 | 24.2512 | 70.4255 | 44.4003 | 5.0437 | |
| | Nanorod | MNR(I) | | 2.9040 | 68.3480 | 198.4811 | 42.2991 | 1.7040 | | | MNR(II) | | 2.9040 | 108.0360 | 313.7342 | 95.5937 | 2.4376 | | | MNR(III) | | 2.9040 | 137.0160 | 397.8914 | 150.8172 | 3.0323 | |
|
|
