Structure and magnetism of small Gd and Fe nanoclusters: calculations

We investigate the structure and magnetic characteristics of small metal nanoclusters consisting of Gd and/or Fe within the LDA + U density-functional approach. Pure Gd and Fe nanoclusters have larger ferromagnetic moments than their respective bulk counterparts. Among binary Fe–Gd nanoclusters of dimers, trimers, and tetramers, the Fe-rich nanoclusters are energetically favored with relatively small ferromagnetic moments and the Gd-rich nanoclusters prefer antiferrimagnetic spin configurations, where Gd sites are spin up and Fe sites are spin down.