DFT studies on geometrical structures, stabilities, and electronic properties of AlnCr(n=1-24) clusters

.As a transition metal element, chromium (Cr) has attracted enormous attention for its promotion on stability and magnetic properties of aluminium (Al) based materials. However, the direct experimental evidence for determining the specific locations of transition metal dopants is a challenging issue in material science. Equilibrium geometries, stabilities, electronic and magnetic properties of AlnCr(n = 1-24) clusters were studied using the density functional theory. It was found that Cr dopants stabilized the Al clusters. And, they were located at surfaces of the clusters for small AlnCr(n = 1-16) clusters. Then, with cluster size increasing, Cr dopants transit to interiors of the clusters gradually. During the doping process, electrons transfer from Al(3s) to Cr(4p) orbitals. Besides, charge transfers of Al (3s) Al (3p) and Cr (4s) Cr (4p) were discovered within Al atoms and Cr atoms, respectively. Spin magnetic moments for most of these clusters were more than one B. The 3d electrons were found to be the primary reason for magnetism. This research would be helpful for studying transition metal doping in small metal clusters.