• Bending energy of 2D materials: graphene, MoS2 and imogolite 

      González, Rafael I. [Univ Mayor, Fac Ciencias, Ctr Nanotecnol Aplicada, Santiago, Chile]; Valencia, Felipe J. [Univ Mayor, Fac Ciencias, Nucl Matemat Fis & Estadit]; Rogan, Joséé; Valdivia, Juan Alejandro; Sofo, Jorge; Kiwi, Miguel; Muñoz, Francisco (ROYAL SOC CHEMISTRY, 2018)
      The bending process of 2D materials, subject to an external force, is investigated, and applied to graphene, molybdenum disulphide (MoS2), and imogolite. For graphene we obtained 3.43 eV angstrom(2) per atom for the bending ...
    • First-Principles Identification of Single Photon Emitters Based on Carbon Clusters in Hexagonal Boron Nitride 

      Jara, Cesar; Rauch, Tomas; Botti, Silvana; Marqués, Miguel A. L.; Castellanos-Aguila, J. E.; Coto, Raúl; Maze, Jerónimo R.; Muñoz, Francisco; Norambuena, Ariel [Univ Mayor, Fac Estudios Interdisciplinarios, Ctr Invest DAiTA Lab, Chile]; Coto, Raúl [Univ Mayor, Fac Estudios Interdisciplinarios, Ctr Invest DAiTA Lab, Chile] (AMER CHEMICAL SOC, 2021-02-18)
      A recent study associates carbon with single photon emitters (SPEs) in hexagonal boron nitride (h-BN). This observation, together with the high mobility of carbon in h-BN, suggests the existence of SPEs based on carbon ...
    • Highly porous tungsten for plasma-facing applications in nuclear fusion power plants: a computational analysis of hollow nanoparticles 

      Díaz-Rodríguez, Pablo; Muñoz, Francisco; Rogan, José; Martin-Bragado, Ignacio; Perlado, J. M.; Peña-Rodríguez, Ovidio; Rivera, Antonio; Valencia, Felipe J. [Univ Mayor, Fac Ciencias, Ctr Invest DAiTA Lab, Chile] (IOP Publishing Ltd., 2020-09)
      Plasma-facing materials (PFMs) for nuclear fusion, either in inertial confinement fusion (ICF) or in magnetic confinement fusion (MCF) approaches, must withstand extremely hostile irradiation conditions. Mitigation strategies ...
    • Imogolite in water: Simulating the effects of nanotube curvature on structure and dynamics 

      Gonzalez, Rafael I. [Univ Mayor, Fac Ciencias, Ctr Nanotecnol Aplicada, Chile]; Valencia, Felipe J. [Univ Mayor, Fac Estudios Interdisciplinarios, Ctr Invest DAiTA Lab, Chile]; Rojas-Nuñez, Javier; Muñoz, Francisco; Baltazar, Samuel E.; Allende, Sebastián; Rogan, José; Valdivia, Juan Alejandro; Kiwi, Miguel; Ramírez, Ricardo; Greathouse, Jeffery A. (Elsevier BV, 2019-07)
      Imogolite is a fascinating inorganic nanotube that is found in nature or synthesized in a laboratory. The synthesis process is carried out in liquid media, and leads to the formation of almost monodisperse diameter nanotubes. ...
    • Mechanical Properties Obtained by Indentation of Hollow Pd Nanoparticles 

      González, Rafael I. [Univ Mayor, Fac Ciencias, Ctr Nanotecnol Aplicada, Santiago, Chile]; Bringa, Eduardo M. [Univ Mayor, Fac Ciencias, Ctr Nanotecnol Aplicada]; Valencia, Felipe J.; Rogan, José; Valdivia, Juan Alejandro; Sofo, Jorge; Kiwi, Miguel; Muñoz, Francisco (AMER CHEMICAL SOC, 2018)
      Palladium nanoparticles are technologically important for catalysis, hydrogen storage, and many other applications. Here, we investigate the mechanical properties of Pd hollow nanoparticles of different sizes and thicknesses ...


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