Listar División de Nanociencias y Materiales por autor "López Moreno, Sinhué"

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    • Anharmonic contribution to the stabilization of Mg(OH)2 from first principles 

      Treviño, Patricia; Garcia Castro, Andrés Camilo; López Moreno, Sinhué; Bautista Hernández, Alejandro; Bobocioiu, Ema; Reynard, Bruno; Caracas, Razvan; Romero Castro, Aldo Humberto (2018)
      "Geometrical and vibrational characterization of magnesium hydroxide was performed using density functional theory. Four possible crystal symmetries were explored: P[3 with combining macron] (No. 147, point group −3), C2/m ...

    • Energetics and the magnetic state of Mn2 adsorbed on Au(111): Dimer bond distance dependence 

      López Moreno, Sinhué; Mejía López, José; Muñoz, Francisco J.; Calles Martínez, Alipio Gustavo; Morán López, José Luis (Elsevier, 2016)
      "In this work we present a theoretical study of the adsorption Mn2 dimer on the Au(111) surface. Here we use the density functional theory to construct a map of adsorption energies, EA, of Mn2 on a Au(111) surface as a ...

    • First-principles study of Mn3adsorbed on Au(111) and Cu(111) surfaces 

      Hernández Vázquez, Esther Elena; López Moreno, Sinhué; Muñoz, Francisco J.; Ricardo Chávez, José Luis; Morán López, José Luis (Royal Society of Chemistry, 2021)
      "A theoretical study of the Mn trimer adsorbed on the noble metal surfaces Au(111) and Cu(111) is reported. The calculations were performed using first-principles methods within the density functional theory and the ...

    • First-principles study of Ni adatom migration on graphene with vacancies 

      Hernández Vázquez, Esther Elena; Muñoz, Francisco J.; López Moreno, Sinhué; Morán López, José Luis (Royal Society of Chemistry, 2019)
      "A theoretical study based on first-principles calculations about the interaction and diffusion of Ni atoms on pristine graphene and graphene with a single vacancy is presented. In the first case, we explored the structural ...

    • High-pressure characterization of multifunctional CrVO4 

      Botella Vives, Pablo; López Moreno, Sinhué; Errandonea, Daniel; Manjón, Francisco Javier; Sans Tresserras, Juan Angel; Vie, David; Vomiero, Alberto (IOP Publishing, 2020)
      "The structural stability and physical properties of CrVO(4)under compression were studied by x-ray diffraction, Raman spectroscopy, optical absorption, resistivity measurements, andab initiocalculations up to 10 GPa. ...

    • Phase transition systematics in BiVO4 by means of high-pressure-high-temperature Raman experiments 

      Pellicer Porres, Julio; Vazquez-Socorro, David; López Moreno, Sinhué; Muñoz, Alfonso; Rodríguez-Hernández, Placida; Martínez-García, Domingo; Achary, Srungarpu Nagabhusan; Rettie, Alexander J. E.; Mullins, Charles (American Physical Society, 2018)
      "We report here high-pressure-high-temperature Raman experiments performed on BiVO4. We characterized the fergusonite and scheelite phases (powder and single crystal samples) and the zircon polymorph (nanopowder). The ...