4.5 Article

Magnetism, chemical bonding of Co5M clusters (M=Y-Ag)

Journal

EUROPEAN PHYSICAL JOURNAL PLUS
Volume 136, Issue 3, Pages -

Publisher

SPRINGER HEIDELBERG
DOI: 10.1140/epjp/s13360-021-01242-0

Keywords

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Funding

  1. Project of Education Department in Sichuan Province [15ZB0006]

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The stability, magnetic properties, and bonding characters of Co5M clusters (M=Y-Ag) were investigated using the DFT method. The results show that doping atoms significantly influence the stability, with Tc and Ru enhancing the total magnetic moment compared to pure Co-6 clusters. The total magnetic moments mainly come from the d electrons of Co and M atoms, and Co-Co and Co-M bonds exhibit partial covalent nature.
The stability, magnetic properties, and bonding characters of Co5M clusters (M=Y-Ag) were investigated by using DFT method. Our results indicate that doping atoms have important influences on stability. The doping of Tc and Ru can enhance the total magnetic moment by 2 mu b and 1 mu b, respectively, comparing to the pure Co-6 cluster. The total magnetic moments are predominately derived from the d electrons of Co and M atoms, and the s electrons contribute only a small amount to net spin. The partial covalent nature of the Co-Co and Co-M bonds is revealed by QTAIM analyses.Graphic abstractThe stability, magnetic properties, and bonding characters of Co5M clusters (M=Y-Ag) were investigated by using DFT method.F

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