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

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

Automated summary

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.