Browsing by Author "38f72ab1-8ed5-4262-83f9-3e0ab5159126"
Now showing items 1-20 of 33
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(2013)The dynamics of the collision process of a titanium dimer against a C 20 nanocluster in the bowl configuration is simulated by means ab initio molecular dynamics, focusing our interest on the first steps to synthesize ...
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(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 ...
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(Nature Publishing Group, 2017)The problem of controlling the quantum state of a system is investigated using a time varying potential. As a concrete example we study the problem of a particle in a box with a periodically oscillating infinite square-well ...
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(Walter de Gruyter, 2016)We characterize, by means of the definition of a generalized distance, the differences and similarities between binary nanoclusters. To define analytically, and to compute numerically this distance, we have generalized an ...
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(2009)The determination of the spatial distributions that atoms adopt to form condensed matter is a problem of crucial importance, since most physical properties depend on the atomic arrangement. This is especially relevant for ...
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(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 ...
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(IOP, 2020)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 ...
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(American Chemical Society, 2016-10-20)The potential and properties of palladium hollow nano particles (hNPs) as a possible H storage material are explored by means of classical molecular dynamics (MD) simulations. First, we study the stability of pure Pd hNPs ...
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(Elsevier, 2020)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. ...
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(American Chemical Society, 2017)The large surface-to-volume ratio of hollow palladium nanoparticles (hNPs) offers room to improve their hydrogen storage capacity as well as their catalytic activity. However, a less explored possibility is to use, in ...
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(Elsevier, 2016)The observations in the solar wind, which are usually organized in a beta-anisotropy diagram, seem to be constrained by linear instability thresholds. Unexpectedly, under these quasi-stable conditions, there is a finite ...
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(American Chemical Society, 2016)The mechanical response of aluminosilicate nano tubes (imogolite) under compression is investigated by means of classical molecular dynamics simulations using the CLAYFF potential. Using the uncompressed length L-0, when ...
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(2007)We report a study of the nonmetal-metal transition of free-standing Pd N clusters (2≤N≤21) carried out through two different theoretical approaches that are extensively employed in electronic structure calculations: a ...
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(2007)A simplified traffic model is studied, consisting of two vehicles traveling through a sequence of crossroads regulated by yield signs. A car approaching a yield sign stops if, in the other street, there is a car closer ...
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(2011)Statistical and fractal properties of the spatial distribution of earthquakes in the central zone of Chile are studied. In particular, data are shown to behave according to the well-known Gutenberg-Richter law. The fractal ...
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(Amer Physical Soc, 2016)The particle-particle interaction potential of an N-atom cluster is expanded in n-body contributions. The expansion allows us to determine the magnitude of each one of the n-body terms, and consequently quantifies how ...
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(2012)Collision processes between single gold and rhodium atoms and gold and rhodium nanoclusters, respectively, are used to study the interplay between the large elastic energies and the much smaller magnetic interactions. The ...
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(Nature Publishing Group, 2018)© 2018, The Author(s).Strong correlation effects emerge from light-matter interactions in coupled resonator arrays, such as the Mott-insulator to superfluid phase transition of atom-photon excitations. We demonstrate that ...
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(Wiley, 2020)Aim: We investigated the relation of time of onset and length of obesity with biomarkers of beta-cell function in early adulthood in an infancy cohort. Material and methods: In 1039 23-year-olds, body-mass index (BMI) ...
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(2013)Weakly bonded Cadmium clusters have, even for small number of atoms, many isomers that are stable structures. Before any attempt to use ab initio calculations on these clusters, a limited set of good possible stable isomers ...
