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 2μb and 1μb, respectively, comparing to the pure Co6 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. The stability, magnetic properties, and bonding characters of Co5M clusters (M = Y–Ag) were investigated by using DFT method.