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First-principle study of structural, electronic and magnetic properties of (FeC)(n) (n = 1–8) and (FeC)(8)TM (TM = V, Cr, Mn and Co) clusters
The structural, electronic and magnetic properties of the (FeC)(n) (n = 1–8) clusters are studied using the unbiased CALYPSO structure search method and density functional theory. A combination of the PBE functional and 6–311 + G* basis set is used for determining global minima on potential energy s...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2017
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5727526/ https://www.ncbi.nlm.nih.gov/pubmed/29235539 http://dx.doi.org/10.1038/s41598-017-17834-9 |