Tomasz Kaczmarzyk, Iwona Rutkowska and Kazimierz Dziliński
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In this paper we discuss interplays between the Aharonov-Bohm effect and the transport properties in mesoscopic ring structures based on graphene. The interlayer interaction leads to a change of the electronic structure of bilayer graphene ring such that the electronic energy dispersion law exhibits a gap, either by doping one of the layers or by the application of an external perpendicular electric field. Gap adjustments can be done by varying the external electric field, which provides the possibility of obtaining mesoscopic devices based on the electronic properties of bilayer graphene. This opens the way to controllable manipulations of phase-coherent mesoscopic phenomena, as well as to Aharonov-Bohm oscillations depending on the height of the potential step and on the radius of the ring. For this purpose one resorts to a tight-binding model such as used to the description of conductance.
Tomasz Kaczmarzyk, Katarzyna Dziedzic-Kocurek, Iwona Rutkowska and Kazimierz Dziliński
Mössbauer investigations, in association with density functional theory (DFT) calculations, have been conducted for the molecular and electronic structures of iron (III) [tetrakis (pentafluorophenyl)] porphyrin chloride [(F20TPP)Fe:Cl], as a Fe(III)-tetraphenylporphyrin complex containing chloride axial ligand and substituted hydrogen atoms by fluorine ones in the four phenyl rings, in comparison with its fluorine unsubstituted analogue [(TPP)Fe:Cl]. It was found that the parameters of Mössbauer spectra of both complexes are close to one another, and correspond to the high-spin state of Fe(III) ions, but they show the different temperature dependence and the quadrupole doublets in Mössbauer spectra show different asymmetry at low temperatures. Results of DFT calculations are analyzed in the light of catalytic activity of the halogenated complex.
The projector augmented-wave method within the density functional theory is applied to investigate the oxygen diffusion in the intermetallic Ti-Al alloys. It is shown that the highest oxygen absorption energies in Ti-Al alloys correspond to the octahedral Ti-rich sites but the presence of aluminium in the nearest neighbours leads to a substantial decrease in the oxygen absorption energy in the alloys. The migration barriers for the oxygen diffusion between various interstices in the crystal lattice of the Ti-Al alloys are estimated. The preferred migration paths along a and c axes and limiting barriers of the oxygen diffusion in the alloys are determined. The dependence of the oxygen diffusion coefficient on Ti-Al alloy composition is discussed.
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