Density functional theory study of MnYN (N = 2–13) clusters

We predict that doped Mn atoms can not efficiently improve magnetism of yttrium clusters in most cases, which is different from Mn–Ge, Mn–Bi and Mn–B complexes. The calculated results show that the ground state structures of MnYN clusters favor growth patterns of octahedron structures, with Mn atom occupying the center of yttrium framework at N ≥ 6. There are three minima of the HOMO–LUMO gap with N = 6, 10 and 13 which can be mainly attributed to obvious elevation of energy level of the HOMO. The computed magnetic moment per atom displays size-dependent behavior with oscillational odd–even character. The Mulliken population analysis shows that the doped Mn atom, with antiferromagnetic alignment at N = 5, 9, 11 and 13, tends to reduce the magnetic moment of the system of N ≥ 6. Both structure and chemical bonding are responsible for the variation of magnetism of Mn doped yttrium clusters.