Molecular dynamics simulations of initial Pd and PdO nanocluster growth in a magnetron gas aggregation source
Pascal Brault1(), William Chamorro-Coral1, Sotheara Chuon1, Amaël Caillard1, Jean-Marc Bauchire1, Stève Baranton2, Christophe Coutanceau2, Erik Neyts3
1. GREMI UMR 7344 CNRS, Université d’Orléans, 45067 Orléans Cedex 2, France 2. IC2MP UMR 7285 CNRS, Université de Poitiers, 86073 Poitiers Cedex 9, France 3. Department of Chemistry, University of Antwerp, 2610 Antwerp, Belgium
Molecular dynamics simulations are carried out for describing growth of Pd and PdO nanoclusters using the ReaxFF force field. The resulting nanocluster structures are successfully compared to those of nanoclusters experimentally grown in a gas aggregation source. The PdO structure is quasi-crystalline as revealed by high resolution transmission microscope analysis for experimental PdO nanoclusters. The role of the nanocluster temperature in the molecular dynamics simulated growth is highlighted.
. [J]. Frontiers of Chemical Science and Engineering, 2019, 13(2): 324-329.
Pascal Brault, William Chamorro-Coral, Sotheara Chuon, Amaël Caillard, Jean-Marc Bauchire, Stève Baranton, Christophe Coutanceau, Erik Neyts. Molecular dynamics simulations of initial Pd and PdO nanocluster growth in a magnetron gas aggregation source. Front. Chem. Sci. Eng., 2019, 13(2): 324-329.
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