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1.
Phys Chem Chem Phys ; 24(26): 16011-16020, 2022 Jul 06.
Artigo em Inglês | MEDLINE | ID: mdl-35730739

RESUMO

Based on a combination of many-body potentials, an analysis of the inertia tensors and a Density Functional Theory framework, we use a method to harvest the lowest energy states of any set of cluster systems. Then, this methodology is applied to the Pt6Cu6 cluster case and the structural, chemical, electronic, anisotropy, magnetic and vibrational properties of the lowest energy isomers are studied. Unexpectedly, some tens of isomers with much lower energy than the precedent believed ground state [J. Chem. Phys., 131(4):044701] are found, which indicates the goodness of this methodology. Some of the isomers obtained present the point groups Cs, C2v according to Schoenflies notation, while others do not exhibit specific symmetry operations. The global chemical descriptors as the ionization potential, the electron affinity and the chemical hardness have oscillating behaviors with overall decreasing trends as the energy of the isomer grows up, indicating a higher rate of deactivation by sintering processes and a higher strength of the adsorption of small molecules on these systems. We present interesting results of the electronic, magnetic, anisotropy, vibrational and thermal properties of these clusters and discuss them; what can be useful information for future experiments and technical applications in varied fields as catalysis, spintronics, molecular magnetism or magnetic storage information.

2.
Nanotechnology ; 29(34): 345702, 2018 Aug 24.
Artigo em Inglês | MEDLINE | ID: mdl-29846183

RESUMO

By means of Monte Carlo simulations we studied field driven nucleation and propagation of transverse domain walls (DWs) in magnetic nanowires subjected to temperature gradients. Simulations identified the existence of critical thermal gradients that allow the existence of reversal processes driven by a single DW. Critical thermal gradients depend on external parameters such as temperature, magnetic field and wire length, and can be experimentally obtained through the measurement of the mean velocity of the magnetization reversal as a function of the temperature gradient. Our results show that temperature gradients provide a high degree of control over DW propagation, which is of great importance for technological applications.

3.
Phys Chem Chem Phys ; 19(24): 16267-16275, 2017 Jun 21.
Artigo em Inglês | MEDLINE | ID: mdl-28607980

RESUMO

In recent years, construction and characterization of core-shell structures have attracted great attention because of their unique functional properties and their integration into technological devices. However, some aspects of their basic physics still remain to be explored. In this study, we report on an extensive hierarchical multiscale modeling methodology applied to Fe-Ni core/shell nanostructures of technological interest. As a first step, supported on a first-principles study, we develop a methodology to compute primordial but unprecedented parameters such as the exchange coupling and the equilibrium bond distances at the interface, namely JFe-Ni = 35.48 meV and d = 2.5 Å. This methodology can be used for computing fundamental parameters in mixed systems by knowing the parameters in the bulk samples, and the so-obtained results can be used in higher size scale simulations. As a proof, the results obtained are used as input parameters for atomistic simulations on Fe-Ni samples made out of a Fe core surrounded by a Ni shell whose external diameter varies finely in the range 60-110 nm. The inner diameter and height are fixed to be 40 and 50 nm, respectively. We address the structural, electronic, static magnetic and hysteresis properties of the Fe-Ni core/shell cylindrical nanostructures in different size ranges. These nanostructures reveal different magnetic properties with novel complex states, which are studied in detail.

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