RESUMEN
MgB2 material has a simple composition and structure that is well-reported and characterized. This material has been widely studied and applied in the last 20 years as a superconductor in wire devices and storage material for H in the hydride form. MgB2 doped with transition metals improves the superconductor behavior, such as the critical temperature (T cs) or critical current (J sc) for the superconducting state. The results obtained in this manuscript indicate that Nb-, Fe-, and Ni-doping in the Mg site leads to a contraction of the unit cell through the spin polarization on the electronic resonance of the boron layer. Fe and Ni transition metals doping perturb the electronic resonance because of stronger dopant-boron bonds. The unpaired electrons are transferred from 3d orbitals to the empty 2p z orbitals of the boron atoms, locating α electrons in the σ bonds and ß electrons in the π orbitals. The observed influence of magnetic dopants on MgB2 enables the proposal of an electronic mechanism to explain the spin polarization of boron hexagonal rings.
RESUMEN
Over the years, the possibility of using solar radiation in photocatalysis or photodegradation processes has attracted remarkable interest from scientists around the world. In such processes, due to its electronic properties, Ag3PO4 is one of the most important semiconductors. This work delves into the photocatalytic activity, stability, and reactivity of Ag3PO4 surfaces by comparing plane waves with projector augmented wave and localized Gaussian basis set simulations, at the atomic level. The results indicate that the (110) surface, in agreement with previous experimental reports, displays the most suitable characteristics for photocatalytic activity due to its high reactivity, i.e. the presence of a large amount of undercoordinated Ag cations and a high value work function. Beyond the innovative results, this work shows a good synergy between both kinds of DFT approaches.
RESUMEN
The crystal/electronic structure and vibrational properties of the CuxTiSe2 intercalation compounds were studied combining experimental and theoretical techniques. The Cu added into the TiSe2 matrix was characterized as an intercalant atom into van der Waals gaps from Raman spectroscopy analysis. Theoretical and experimental data indicate the Cu-intercalation effect on the crystalline structure as a local disorder affecting [TiSe6] clusters from SeSe layers, which results in a volume expansion. A significant charge transfer from Cu atoms to the host lattice results in a change from Ti4+ to Ti3+ species, narrowing the band-gap and increasing the superconductivity of the material.
RESUMEN
Trisubstituted thiazoles were synthesized and studied for their antimicrobial activity and supported by theoretical calculations. In addition, MIC, MBC and MFC were also tested. Moreover, the present study was analyzed to scrutinize comprehensive structure-activity relationships. In fact, LUMO orbital energy and orbital orientation was reliable to explain their antibacterial and antifungal assay. Amongst the tested compounds, tri-methyl-substituted thiazole compound showed higher antimicrobial activity and low MIC value due to highest LUMO energy.