First principles studies of Fe m Ir n (2 ≤ m + n ≤ 4) nano clusters

Abstract

The structure, binding energy, magnetic moments, and electronic structure of Fe m Ir n (2 B m ? n B 4) nano clusters are investigated using first principles density functional theory techniques. Fully unconstrained structural relaxations are undertaken by considering all possible non-equivalent cluster structures. The optimized clusters are all compact, indicating a clear tendency to maximize the number of nearest neighbor Fe-Ir pairs. The binding energy shows an increment with cluster size. All the clusters preserve ferromagnetic order after optimization and the average magnetic moment shows a general increment with Fe concentration. An enhancement of the local Fe moments in Ir-rich environment is observed, while that of Ir is minimal. The highest occupied molecular orbitallowest unoccupied molecular orbital energy gaps show a general reduction with alloying, indicating more metallicity for the doped clusters than the pure ones.

Atomically precise and monolayer protected iridium clusters in solution

“…PBE has also been successfully applied to study Ir and its alloy clusters previously. [48][49][50] Therefore, we chose to use the PBE functional in this study. The QZVP basis set was tted to the charge density via the W06 tting set of Ahlrichs and co-workers, to enhance the performance of pure DFT calculations.…”

Density Functional Theory Studies of Zn12O12 Clusters Doped with Mg/Eu and Defect Complexes

“…Therefore, the interplay of structural, magnetic and electronic properties become prominent and can be tuned by the variation in size, composition and defects in the clusters [2,3]. The occurrence of cluster geometries is widely reported for a range of materials that encompass dilute magnetic semiconductors as well.…”