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

2019年第13卷第2期

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《化学科学与工程前沿（英文）》 >> 2019年第13卷第2期 doi: 10.1007/s11705-019-1792-5

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

. GREMI UMR 7344 CNRS, Université d’Orléans, 45067 Orléans Cedex 2, France.. IC2MP UMR 7285 CNRS, Université de Poitiers, 86073 Poitiers Cedex 9, France.. Department of Chemistry, University of Antwerp, 2610 Antwerp, Belgium

录用日期： 2019-03-25 发布日期： 2019-03-25

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摘要

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.

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molecular dynamics ; cluster growth ; plasma sputtering ; nanocatalyst