Evolution Mechanism of Metallic Dioxide MO2 (M = Mn, Ti) from Nanorods to Bulk Crystal: First-Principles Research
Using first-principle calculations, the surface energy, cohesive energy, and electronic properties of α-MnO2 and rutile TiO2 nanorods and microfacets were investigated and clarified to, in the first instance, determine the evolution mechanism. The results show that the surface energies of α-MnO2 nan...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Hindawi Limited
2018-01-01
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| Series: | Journal of Nanomaterials |
| Online Access: | http://dx.doi.org/10.1155/2018/9890785 |