Structure determination of (Fe3O4)n+(n = 1 − 3) clusters via DFT

Abstract

In virtue of the particle swarm optimization (PSO) algorithm, the global minimum candidate structures with the lowest energy for [Formula: see text] clusters were obtained by first-principles structural searches. The geometric structures and spin configurations of three cationic [Formula: see text] clusters have been identified for the first time by comparing the experimental IR spectra with the calculated results from density functional theory by using different exchange-correlation functionals. It is found that the lowest energy structures of these clusters are of a shape of hat, boat and tower, respectively, with a ferrimagnetic arrangement of spins, and M06L functional is more suitable for [Formula: see text] clusters than other ones.

Density Functional Theory Investigation of the Sulfur–Iron Compound Formation Mechanism in Petrochemical Facilities

“…The cluster model of iron oxide and the molecular model of H 2 S were geometrically optimized using the Dmol 3 module to obtain a stable structure, as shown in Figure . Our calculation shows that the Fe 2 O 3 antiferromagnetic arrangement (+ −) and Fe 3 O 4 antiferromagnetic arrangement (+ – −) induce the most stable and accurate structure, which is in agreement with the previous theoretical work. , …”

“…Our calculation shows that the Fe 2 O 3 antiferromagnetic arrangement (+ −) and Fe 3 O 4 antiferromagnetic arrangement (+ − −) induce the most stable and accurate structure, which is in agreement with the previous theoretical work. 30,31 It can be seen from Figure 2…”

ZnAl2O4 Nanomaterial as a Naked-Eye Arsenate Sensor: A Combined Experimental and Computational Mechanistic Approach

“…This can be attributed to the fact that the significant energy gap between the HOMO of arsenate (−6.0 eV) and the VB of the excited ZnAl 2 O 4 (−7.04 eV) does not allow electronic resonance to occur (Figure ). To investigate the effect of incorporating ZnAl 2 O 4 on an increment of photophysical characteristics, we have considered the hat shape of the spinel nanomaterial, as this shape has been found to be the lowest energy structure in a previous study with Fe 3 O 4 …”