https://doi.org/10.1140/epjp/s13360-021-01242-0
Regular Article
Magnetism, chemical bonding of Co5M clusters (M = Y–Ag)
1
College of Science, Sichuan Agricultural University, 625014, Ya’an, China
2
Institute of Atomic and Molecular Physics, Sichuan University, 610065, Chengdu, China
Received:
26
January
2020
Accepted:
16
February
2021
Published online:
6
March
2021
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.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjp/s13360-021-01242-0.
© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2021
