Now showing items 1-13 of 13

  • 4He adsorbed outside a single carbon nanotube 

    Gordillo Bargueño, Maria Carmen; Boronat Medico, Jordi (2012-10-08)
    Article
    Open Access
    The phase diagrams of 4He adsorbed on the external surfaces of single armchair carbon nanotubes with radii in the range 3.42–10.85 Å are calculated using the diffusion Monte Carlo method. For nanotubes narrower than a ...
  • Atomic monolayer deposition on the surface of nanotube mechanical resonators 

    Tavernarakis, Alexandros; Chaste, Julien; Eichler, Alexander; Ceballo, Gustavo; Gordillo Bargueño, Maria Carmen; Boronat Medico, Jordi; Bachtold, Adrian (2014-05-14)
    Article
    Open Access
    We study monolayers of noble gas atoms (Xe, Kr, Ar, and Ne) deposited on individual ultraclean suspended nanotubes. For this, we record the resonance frequency of the mechanical motion of the nanotube, since it provides a ...
  • H-2 physisorbed on graphane 

    Carbonell Coronado, Carmen; De Soto Borrera, Feliciano Carlos; Cazorla Silva, Claudio; Boronat Medico, Jordi; Gordillo Bargueño, Maria Carmen (2013-06)
    Article
    Open Access
    We study the zero-temperature phase diagrams of H2 adsorbed on the three structures predicted for graphane (chair, boat and washboard graphane), using a diffusion Monte Carlo technique. Graphane is the hydrogenated version ...
  • Molecular dynamics simulations of supercritical water confined within a carbon-slit pore 

    Martí Rabassa, Jordi; Sala Viñas, Jonàs; Guàrdia Manuel, Elvira; Gordillo Bargueño, Maria Carmen (2009-03)
    Article
    Open Access
    We report the results of a series of molecular dynamics simulations of water inside a carbon-slit pore at supercritical conditions. A range of densities corresponding from liquid 0.66 g cm−3 to gas environments 0.08 g ...
  • Phase diagram of H-2 adsorbed on graphene 

    Gordillo Bargueño, Maria Carmen; Boronat Medico, Jordi (2010-04-15)
    Article
    Open Access
    The phase diagram of the first layer of H2 adsorbed on top of a single graphene sheet has been calculated by means of a series of diffusion Monte Carlo simulations. We have found that, as in the case of 4He, the ground ...
  • Phase diagrams of He-4 on flat and curved environments 

    Gordillo Bargueño, Maria Carmen; Boronat Medico, Jordi (2013-06)
    Article
    Open Access
    By means of diffusion Monte Carlo calculations, we obtained the phase diagrams of a first and second layer of 4He on graphene and on the outside of different isolated armchair carbon nanotubes with radii in the range 3.42 ...
  • Second layer of H2 and D2 adsorbed on graphene 

    Gordillo Bargueño, Maria Carmen; Boronat Medico, Jordi (2013-04-03)
    Article
    Open Access
    We report diffusion Monte Carlo calculations on the phase diagrams of para-H2 and ortho-D2 adsorbed on top of a first layer of the same substances on graphene. We found that the ground state of the second layer is a ...
  • Size effects on water adsorbed on hydrophobic probes at the nanometric scale 

    Calero Borrallo, Carles; Gordillo Bargueño, Maria Carmen; Martí Rabassa, Jordi (2013-06-03)
    Article
    Open Access
    Molecular dynamics simulations of liquid water at ambient conditions, adsorbed at the external walls of (n,n) single-walled armchair carbon nanotubes have been performed for n = 5, 9, 12. The comparison with the case of ...
  • Supersolidity in quantum films adsorbed on graphene and graphite 

    Gordillo Bargueño, Maria Carmen; Cazorla, C.; Boronat Medico, Jordi (2011-03-17)
    Article
    Open Access
    Using quantum Monte Carlo we have studied the superfluid density of the first layer of 4He and H2 adsorbed on graphene and graphite. Our main focus has been on the equilibrium ground state of the system, which corresponds ...
  • Water on graphene surfaces 

    Gordillo Bargueño, Maria Carmen; Martí Rabassa, Jordi (Institute Of Physics Publishing Ltd, 2010-06-21)
    Article
    Open Access
    In this paper, we summarize the main results obtained in our group about the behavior of water confined inside or close to different graphene surfaces by means of molecular dynamics simulations. These include the inside ...
  • Wetting and prewetting of water on top of a single sheet of hexagonal boron nitride 

    Gordillo Bargueño, Maria Carmen; Martí Rabassa, Jordi (2011-07-06)
    Article
    Open Access
    Wetting of a single hexagonal boron nitride sheet by liquid water has been investigated by molecular dynamics simulations within a temperature range between 278 and 373 K. The wetting temperature was found to be ~310 K, ...
  • Zero-temperature phase diagram of D2 physisorbed on graphane 

    Carbonell Coronado, Carmen; De Soto Borrera, Feliciano Carlos; Cazorla Silva, Claudio; Boronat Medico, Jordi; Gordillo Bargueño, Maria Carmen (Institute Of Physics Publishing Ltd, 2013-10-06)
    Article
    Restricted access - publisher's policy
    We determined the zero-temperature phase diagram of D2 physisorbed on graphane using the diffusion Monte Carlo method. The substrate used was C-graphane, an allotropic form of the compound that has been experimentally ...
  • Zero-temperature phase diagram of the second layer of 4He adsorbed on graphene 

    Gordillo Bargueño, Maria Carmen; Boronat Medico, Jordi (2012-05-25)
    Article
    Open Access
    The phase diagram at zero temperature of 4He adsorbed on a helium incommensurate triangular solid on top of a single graphene sheet has been obtained using the diffusion Monte Carlo method. We have found that, in accordance ...