Sequential oxygen chemisorption on Fe13clusters: 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 Fe13cluster by considering the physical-chemistry properties of the ground state configurations of Fe13On([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. Our results clearly indicate that: (i) one of the studied clusters, Fe13O17, presents the biggest electrophilicity index and the lowest chemical hardness, being the most reactive among the systems studied; (ii) the Fe13O10exhibits a much more enhanced magnetization than other related clusters intended for health and technology applications (Sun et al 2007 J. Phys. Chem. C 111 4159-63), so that it might be a better candidate for those purposes; and (iii) the MAE presents a complex and intriguing landscape that encourages thinking about the plausible control of magnetic states focused on technical applications.
Facultad de Ingeniería-Carrera de Agroindustrial, Universidad Nacional de Chimborazo, Riobamba, Ecuador.
Ana
A
Mejía-López
Johan
J
Mazo-Zuluaga
José
J
Mejía-López