Academic Journal
First-principle study of structural, electronic and magnetic properties of (FeC)n (n = 1–8) and (FeC)8TM (TM = V, Cr, Mn and Co) clusters
| العنوان: | First-principle study of structural, electronic and magnetic properties of (FeC)n (n = 1–8) and (FeC)8TM (TM = V, Cr, Mn and Co) clusters |
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| المؤلفون: | Li, Cheng-Gang, Zhang, Jie, Zhang, Wu-Qin, Tang, Ya-Nan, Ren, Bao-Zeng, Hu, Yan-Fei |
| المصدر: | Scientific Reports ; volume 7, issue 1 ; ISSN 2045-2322 |
| بيانات النشر: | Springer Science and Business Media LLC |
| سنة النشر: | 2017 |
| الوصف: | 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 surfaces of (FeC) n clusters. Relatively stabilities are analyzed via computing their binding energies, second order difference and HOMO-LUMO gaps. In addition, the origin of magnetic properties, spin density and density of states are discussed in detail, respectively. At last, based on the same computational method, the structures, magnetic properties and density of states are systemically investigated for the 3 d (V, Cr, Mn and Co) atom doped (FeC) 8 cluster. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| DOI: | 10.1038/s41598-017-17834-9 |
| الاتاحة: | http://dx.doi.org/10.1038/s41598-017-17834-9 https://www.nature.com/articles/s41598-017-17834-9.pdf https://www.nature.com/articles/s41598-017-17834-9 |
| Rights: | https://creativecommons.org/licenses/by/4.0 ; https://creativecommons.org/licenses/by/4.0 |
| رقم الانضمام: | edsbas.172AFDAE |
| قاعدة البيانات: | BASE |
| DOI: | 10.1038/s41598-017-17834-9 |
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