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...

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Detalles Bibliográficos
Autores principales: Li, Cheng-Gang, Zhang, Jie, Zhang, Wu-Qin, Tang, Ya-Nan, Ren, Bao-Zeng, Hu, Yan-Fei
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2017
Materias:
Article
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

Internet

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

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