Molecular dynamics simulations of initial Pd and PdO nanocluster growth in a magnetron gas aggregation source

• DOI: 10.1007/s11705-019-1792-5
• Publication Date: 2019-03-26T12:07:52Z
• Authors: Pascal Brault; William Chamorro-...; Sotheara Chuon; Amaël Caillard; Jean-Marc Bauchire; Stève Baranton; Christophe Coutan...; Erik Neyts
• Keywords: nanocatalyst; plasma sputtering; [SPI.PLASMA]Engineering Sciences [physics]/Plasmas; cluster growth; Molecular dynamics; 01 natural sciences; [SPI.MAT]Engineering Sciences [physics]/Materials; 0104 chemical sciences

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.