Structural growth in iron oxide clusters: Rings, towers, and hollow drums

Article

关键词: PHOTOELECTRON-SPECTROSCOPY;    GAS-PHASE;    APPROXIMATION;    IONIZATION;    MAGNETISM;    ANIONS;   

DOI  :  10.1103/PhysRevB.72.165411

来源: SCIE

【 摘 要 】

It is shown that the transition from an elementary FeO molecule to the bulk rock-salt FeO proceeds via hollow rings, towers, and drums. Our first-principles electronic structure calculations carried out within a gradient-corrected density functional framework show that small FenOn (n=2, 3, 4, 5) clusters form single, highly stable rings. Starting at Fe6O6, these elementary rings begin to assemble into nano columnar structures to form stable Fe6O6, Fe7O7, Fe8O8, Fe9O9, Fe10O10, and Fe12O12 towers. The rings and the empty towers can be further stabilized by capping O atoms at the ends, leading to FenOn+1 and FenOn+2 sequences. The theoretical results provide insight into the progression of mass intensities in the experimental mass spectra and account for the observed peaks in the negative ion photodetachment spectra of iron oxide clusters.

【 授权许可】

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