Browsing by Subject "Reactive force-field"

Now showing items 1-3 of 3

    • Bending energy of 2D materials: graphene, MoS2 and imogolite 
      Gonzalez, Rafael I.; Valencia, F.; Rogan Castillo, José; Valdivia Hepp, Juan; Sofo, Jorge; Kiwi Tichauer, 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 ...
    • Confinement effects in irradiation of nanocrystalline diamond 
      Valencia, Felipe; Mella, José D.; González, Rafael I.; Kiwi Tichauer, Miguel; Bringa, Eduardo M. (Elsevier, 2015)
      Swift heavy ion irradiation does not generate amorphous tracks in diamond, contrary to what happens in graphite or in diamond-like carbon. Since nanocrystalline diamond is of interest for several technological applications ...
    • Growth of ni nanoclusters on irradiated graphene: a molecular dynamics study 
      Valencia, F.; Hernández-Vázquez, E. E.; Bringa, E. M.; Morán López, J. L.; Rogan Castillo, José; González, R. I.; Muñoz, F. (The Royal Society of Chemistry, 2018-06-28)
      We studied the soft landing of Ni atoms on a previously damaged graphene sheet by means of molecular dynamics simulations. We found a monotonic decrease of the cluster frequency as a function of its size, but few big ...