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

被引：0
作者：
Pascal Brault
William Chamorro-Coral
Sotheara Chuon
Amaël Caillard
Jean-Marc Bauchire
Stève Baranton
Christophe Coutanceau
Erik Neyts
机构：
[1] Université d’Orléans,GREMI UMR 7344 CNRS
[2] Université de Poitiers,IC2MP UMR 7285 CNRS
[3] University of Antwerp,Department of Chemistry
来源：
Frontiers of Chemical Science and Engineering | 2019年 / 13卷
关键词：
molecular dynamics; cluster growth; plasma sputtering; nanocatalyst;
D O I：
暂无
中图分类号：
学科分类号：
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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页码：324 / 329
页数：5
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