Uniaxial magnetic anisotropy energy of bimetallic Co-Ni clusters from a first-principles perspective.

Along with the growing precision in the control of matter at increasingly smaller size scales, a field of research, based onto magnetic materials of technical interest, such as bimetallic clusters, has been developed in very recent years. Thereby, here, we report on a complete study of bimetallic clusters composed of cobalt and nickel with up to 7 atoms using ab initio methods in the GGA approach. We applied an unrestricted search method based on the tensor of inertia eigenvalues to find the most stable configurations of the clusters, obtaining a diverse set of structures with different geometric properties.

Sequential oxygen chemisorption on Fe clusters: from first-principles to practical insights.

With the advent of more precise technologies allowing manipulation of matter at nanoscopic scales and novel characterization techniques, a growing field of research is focused on magnetic materials of technical interest-such as Fe clusters-and their related physical-chemical processes. In this study, we present the results of the sequential oxidation process of the Fe cluster by considering the physical-chemistry properties of the ground state configurations of FeO ([Formula: see text]) clusters. We develop an exhaustive ab initio study into the GGA approach and explore the effect of the chemisorption of oxygen on the structural properties, the chemical stability, the magnetization and the magnetic anisotropy energy (MAE) of the systems.