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Register a new userConditions determining the morphology and nanoscale magnetism of Co nanoparticles: Experimental and numerical studies
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Co-based nanostructures ranging from core-shell to hollow nanoparticles were produced by varying the reaction time and the chemical environment during the thermal decomposition of Co2(CO)8. Both structural characterization and kinetic model simulation illustrate that the diffusivities of Co and oxygen determine the growth ratio and the final morphology of the nanoparticles. Exchange coupling between Co and Co-oxide in core/shell nanoparticles induced a shift of field-cooled hysteresis loops that is proportional to the shell thickness, as verified by numerical studies. The increased nanocomplexity when going from core/shell to hollow particles, also leads to the appearance of hysteresis above 300 K due to an enhancement of the surface anisotropy resulting from the additional spin-disordered surfaces.
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We present a density-functional theory based Wulff construction of the equilibrium shape of RuO2 particles in an oxygen environment. The obtained intricate variations of the crystal habit with the oxygen chemical potential allow for a detailed discussion of the dependence on the oxidizing pretreatment observed in recent powder catalyst studies. The analysis specifically indicates an incomplete particle shape equilibration in previously employed low temperature calcination. Equilibrated particles could be active CO oxidation catalysts with long-term stability in oxidizing feed and then represent an interesting alternative to the previously suggested core-shell concept.
We study the magnetism of the hole doped CuO2 spin chains in Sr14Cu24O41 by measuring the Electron Spin Resonance (ESR) and the static magnetization M in applied magnetic fields up to 14 T. In this compound, the dimerized ground state and the charge order in the chains are well established. Our experimental data suggest that at low temperatures the Curie-like increase of M as well as the occurrence of the related ESR signal are due to a small amount of paramagnetic centers which are not extrinsic defects but rather unpaired Cu spins in the chain. These observations qualitatively confirm recent ab initio calculations of the ground state properties of the CuO2 chains in Sr14Cu24O41. Our complementary quantum statistical simulations yield that the temperature and field dependence of the magnetization can be well described by an effective Heisenberg model in which the ground state configuration is composed of spin dimers, trimers, and monomers.
We model shell formation of core-shell noble metal nanoparticles. A recently developed kinetic Monte Carlo approach is utilized to reproduce growth morphologies realized in recent experiments on core-shell nanoparticle synthesis, which reported smooth epitaxially grown shells. Specifically, we identify growth regimes that yield such smooth shells, but also those that lead to the formation of shells made of small clusters. The developed modeling approach allows us to qualitatively study the effects of temperature and supply the shell-metal atoms on the resulting shell morphology, when grown on a pre-synthesized nanocrystal core.
Crystallization is one of the most important phase transformations of first order. In the case of metals and alloys, the liquid phase is the parent phase of materials production. The conditions of the crystallization process control the as-solidified material in its chemical and physical properties. Nucleation initiates the crystallization of a liquid. It selects the crystallographic phase, stable or meta-stable. Its detailed knowledge is therefore mandatory for the design of materials. We present techniques of containerless processing for nucleation studies of metals and alloys. We demonstrate the power of these methods for crystal nucleation of stable solids but in particular also for investigations of crystal nucleation of metastable solids at extreme undercooling. This concerns the issue of heterogeneous versus homogeneous nucleation and non-equilibrium conditions. The results are analyzed within classical nucleation theory, where the activation energy of homogeneous nucleation depends on the interfacial energy and the difference of Gibbs free energies of solid and liquid. The interfacial energy acts as barrier for the nucleation process. Its experimental determination is difficult in the case of metals. In the second part of this work we therefore explore the use of colloidal suspensions as models for the crystallization process. Their nucleation process is observed in situ by optical techniques and ultra-small angle X-ray diffraction using high intensity synchrotron radiation. It allows an unambiguous discrimination of homogeneous and heterogeneous nucleation as well as the determination of the interfacial free energy of the solid-liquid interface. Our results are used to construct Turnbull plots of colloids, which are discussed in relation to Turnbull plots of metals and support the hypothesis that colloids are useful model systems to investigate crystal nucleation.
The results of density functional theory calculations and measurements using X-ray photoelectron spectroscopy of Co-nanoparticles dispersed on graphene/Cu are presented. It is found that for low cobalt thickness (0.02 nm - 0.06 nm) the Co forms islands distributed non-homogeneously which are strongly oxidized under exposure to air to form cobalt oxides. At greater thicknesses up to 2 nm the upper Co-layers are similarly oxidized whereas the lower layers contacting the graphene remain metallic. The measurements indicate a Co2+ oxidation state with no evidence of a 3+ state appearing at any Co thickness, consistent with CoO and Co[OH]2. The results show that thicker Co (2nm) coverage induces the formation of a protective oxide layer while providing the magnetic properties of Co nanoparticles.
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