We examine the relative contribution of ballistic and elastic cotunneling mechanisms to the charge transport through a single decanedithiol molecule linked to two terminal clusters of gold atoms. For this, we first introduced a conceptual model that permits a generalization of the Breit-Wigner scattering formalism where the cation, anion, and neutral forms of the molecule can participate with different probabilities of the charge transfer process, but in a simultaneous manner. We used a density functional theory treatment and considered the fixed geometry of each charge state to calculate the corresponding eigenvalues and eigenvectors of the extended system for different values of the external electric field. We have found that for the ballistic transport the HOMO and LUMO of the neutral species play a key role, while the charged states give a negligible contribution. On the other hand, an elastic cotunneling charge transfer can occur whenever a molecular orbital (MO) of the cation or anion species, even if localized in just one side of the molecule-gold clusters complex, has energy close to that of a delocalized MO of the neutral species. Under these conditions, a conduction channel is formed throughout the entire system, in a process that is controlled by the degree of resonance between the MOs involved. Our results indicate that while different charge transfer mechanisms contribute to the overall charge transport, quantum effects such as avoided-crossing situations between relevant frontier MOs can be of special importance. In these specific situations, the interchange of spatial localization of two MOs involved in the crossing can open a new channel of charge transfer that otherwise would not be available.
A billet is a bar made from crude steel which surface contains scales which are rich in iron oxides. This study presents the carbothermal reduction of the scales formed in steel billets. The process included the reaction of the iron oxides contents with carbon (in ratio 5:1) and annealing in a tubular furnace under argon atmosphere. The occurred reactions are discussed using thermodynamic calculations and thermal analysis which indicate a three-stage reduction process Fe3O4 ➔ FeO ➔ Fe3C ➔α-Fe with intermediate reactions at the interval temperature 960 and 1300 °C. The X-ray diffraction confirms the reduction to α-Fe with minor presence of unreacted C, magnetite and wustite. Mössbauer spectroscopy analysis was performed at room temperature where a typical sextet corresponding to the dominant α-Fe is shown as well as wustite, magnetite and cementite to a lesser extent. The magnetization measurements confirm the ferromagnetic state corresponding to the α-Fe.
Tons of waste is produced during iron steel’s industrial production, creating environmental pollution. This work aims to characterize the steel scale formed on the billet surface during the last step of steel production in the SIDERPERU steel plant. Scanning Electron Microscopy (SEM) shows stacked layers one above the other on steel billets scales surface. Energy Dispersive X-ray (EDX) and X-ray Fluorescence (XRF) reveal the high content of Fe and O, with Ca, Si, Mn, and Cr as minority elemental compounds. X-ray Diffraction (XRD) shows FeO, α-Fe2O3 and Fe3O4 as crystallographic phases. Magnetometry reveals Verwey transition and paramagnetic signals that screen the Morin transition. Mössbauer Spectroscopy at room temperature displays magnetic and non-magnetic parts. The non-magnetic part has the hyperfine parameters corresponding to predominant nonstoichiometric wustite. Octahedral (Fe+2/Fe3+) and tetrahedral Fe+3 hyperfine fields of 46.0 and 49.4 T values respectively are associated to nonstoichiometric magnetite and another sextet with a hyperfine field of 52.0 T is related to hematite.
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