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Calculation on surface energy and electronic properties of CoS(2)
Density functional theory was employed to investigate the (111), (200), (210), (211) and (220) surfaces of CoS(2). The surface energies were calculated with a sulfur environment using first-principle-based thermodynamics. It is founded that surfaces with metal atoms at their outermost layer have hig...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7428281/ https://www.ncbi.nlm.nih.gov/pubmed/32874599 http://dx.doi.org/10.1098/rsos.191653 |