The geometric structure and electronic properties of Fe3O3+ clusters

On the basis of density-functional theory (PW91) and an all-electron numerical basis set, 60 optimized structures of Fe3O3+ clusters were obtained through optimization calculation and frequency analysis of 216 initial structures. 28 different isomers were ultimately confirmed after analyzing and re-calculating. The binding energies, the energy gaps between the highest occupied molecular orbital and lowest unoccupied molecular orbital, and the total magnetic moments of all stable isomers are reported. Some discussion of the relationship between electronic properties and structures is also presented.