A5068639528- Hydrogen Storage and Materials
- Superconductivity in MgB2 and Alloys
- Graphene research and applications
- Ammonia Synthesis and Nitrogen Reduction
- Supercapacitor Materials and Fabrication
- Topological Materials and Phenomena
- Electrocatalysts for Energy Conversion
- Electrodeposition and Electroless Coatings
- Synthesis and Properties of Aromatic Compounds
- Advancements in Battery Materials
- Carbon Nanotubes in Composites
Instituto de Física del Sur
2018-2024
Consejo Nacional de Investigaciones Científicas y Técnicas
2018-2024
Universidad Nacional del Sur
2016-2024
We investigated by first principle calculations the adsorption of Liq(q= -1, 0 or +1) on a silicene single layer. Pristine and three different defective configurations with without Li doping were studied: vacancy (SV), double (DV) Stone-Wales (STW). Structural studies energies various sites obtained compared in order to understand stability surface. Moreover, electronic structure charge density difference analysis performed before after at most stables sites, which showed presence magnetic...
In the present work, we considered effect of Nb and charged vacancies on properties magnesium hydride. We performed spin-polarized ab initio calculations substituting an Mg atom by impurity. Then, some were included in MgH2 + system (VH, VMg, or VMg–H). each case, three possible charge states (+1, 0, −1). computed cohesion formation energies, band gap, magnetic moment. also calculated transition level energy value density states. are located a moment is induced. case with vacancies, found...
A study on the effect of presence charged vacancy electronic and magnetic properties perfect magnesium hydride is presented. To this aim spin polarized ab initio calculations for MgH2 structure containing a H or Mg H–Mg divacancy were used. For each case three possible charge states (q = +1, 0, −1) taken into account. The calculated parameters formation energy, band gap, moment, Fermi level position with respect to top valence band, bottom conduction density curves. From calculations, it was...