Structure, bonding, and magnetism of cobalt clusters from first-principles calculations

Abstract

The structural, electronic, and magnetic properties of ${\mathrm{Co}}_{n}$ clusters $(n=2--20)$ have been investigated using density functional theory within the pseudopotential plane wave method. An unusual hexagonal growth pattern has been observed in the intermediate size range, $n=15--20$. The cobalt atoms are ferromagnetically ordered and the calculated magnetic moments are found to be higher than that of corresponding hcp bulk value, which are in good agreement with the recent Stern-Gerlach experiments. The average coordination number is found to dominate over the average bond length to determine the effective hybridization and consequently the cluster magnetic moment.