期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 121, 期 8, 页码 4680-4691出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.6b12551
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资金
- GDR Nanoalliages [3182]
- regional computing center CALMIP [p1141]
Core-shell nanoparticles made from iron embedded in gold have a strong potential interest in nanomedicine, the Au shell providing an efficient biocompatible coating for the magnetic Fe core. With the aim of determining theoretically the equilibrium morphologies of Fe Au nanoparticles in a broad size range and with different compositions, a semiempirical many-body Fe Au potential was designed combining well-established models for the pure metals and introducing dedicated contributions for the interactions involving mixed elements. The potential was parametrized against various energetic properties involving impurities, intermetallics, and finite clusters obtained using density functional calculations in the generalized gradient approximation. The potential was tested to investigate Fe Au nanoparticles near equiconcentration containing about 10002000 atoms at finite temperature using parallel tempering Monte Carlo simulations initiated from the core shell structure. The core shell nanoparticles are found to be thermally stable up to about 800 K, at which point the gold outer layer starts to melt, with the iron core remaining stable up to approximately 1200 K. In contrast, the alternative potential developed by Zhou and co-workers (Zhou, X. Z.; Johnson, R. A.; Wadley, H. N. G. Phys. Rev. B, 2004, 69, 144113) predicts a strong tendency for mixing, the core shell structure appearing energetically metastable. The two models also predict significantly different vibrational spectra.
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