Atomic vibrations in iron nanoclusters: Nuclear resonant inelastic x-ray scattering and molecular dynamics simulations

The lattice vibrational dynamics of supported, self-assembled, isolated {sup 57}Fe nanoclusters was studied by nuclear resonant inelastic x-ray scattering and molecular dynamics calculations. The morphological and structural properties and the chemical state of the experimental nanoclusters were inv...

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Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2007-11, Vol.76 (19), Article 195422
Main Authors: Roldan Cuenya, B., Naitabdi, A., Croy, J., Sturhahn, W., Zhao, J. Y., Alp, E. E., Meyer, R., Sudfeld, D., Schuster, E., Keune, W.
Format: Article
Language:English
Subjects:
ATOMIC FORCE MICROSCOPY
CHEMICAL STATE
HYBRIDIZATION
IRON
PHONONS
PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
RESOLUTION
SCATTERING
TRANSMISSION ELECTRON MICROSCOPY
X-RAY PHOTOELECTRON SPECTROSCOPY
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Summary:The lattice vibrational dynamics of supported, self-assembled, isolated {sup 57}Fe nanoclusters was studied by nuclear resonant inelastic x-ray scattering and molecular dynamics calculations. The morphological and structural properties and the chemical state of the experimental nanoclusters were investigated by atomic force microscopy, high resolution transmission electron microscopy, and x-ray photoelectron spectroscopy. The measured and calculated vibrational densities of states (VDOSs) reveal an enhancement of the low- and high-energy phonon modes and provide experimental and theoretical proof of non-Debye-like behavior in the low-energy region of the VDOS. Experimentally, this effect was found to depend on the nature of the surface shell (oxide or carbide) of the core/shell nanoclusters. According to the calculations for supported isolated pure Fe nanoclusters, the non-Debye-like behavior appears not only in the surface shell but also in the bcc-Fe core of the nanocluster due to the hybridization of surface and bulk modes.
ISSN:1098-0121
1550-235X
DOI:10.1103/PhysRevB.76.195422