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

doi:10.1007/s11705-019-1792-5

Front. Chem. Sci. Eng.

2019, Vol. 13

Issue (2) : 324-329 https://doi.org/10.1007/s11705-019-1792-5

COMMUNICATION

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

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Abstract

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.

Keywords molecular dynamics cluster growth plasma sputtering nanocatalyst

Corresponding Author(s): Pascal Brault

Online First Date: 25 March 2019 Issue Date: 22 May 2019

Cite this article:

Pascal Brault,William Chamorro-Coral,Sotheara Chuon, et al. Molecular dynamics simulations of initial Pd and PdO nanocluster growth in a magnetron gas aggregation source[J]. Front. Chem. Sci. Eng., 2019, 13(2): 324-329.

URL:

https://academic.hep.com.cn/fcse/EN/10.1007/s11705-019-1792-5
https://academic.hep.com.cn/fcse/EN/Y2019/V13/I2/324

Fig.1 Scheme of the working principle of the gas aggregation source setup

Fig.2 Snapshots at 25 ns calculation time for the growth of (a) Pd clusters considering 20000 Ar atoms (not shown for clarity), 500 Pd atoms and (b) PdO_x considering 20000 Ar atoms (not shown for clarity), 500 Pd atoms and 500 O₂ molecules (right panel). Pd atoms are colored green and unreacted O₂ molecules are colored red

Tab.1 Interatomic distances between a Pd atom and the four NNA in Pd clusters determined from the RDF plot (Fig. 3) and theoretical ones in Pd bulk

Fig.3 RDF plot of Pd nanoclusters of Fig. 2

Fig.4 Pd vapor (red curve) and Pd_xO_y in Pd/O₂ vapor (black curve) temperatures changes for the growth of Pd nanoclusters and Pd_xO_y nanoclusters

Fig.5 Snapshot of a Pd₂₁O₂₃ cluster issued from Fig. 2. White lines underline the nascent Pd-O alternate layers. O₂ molecules at the cluster edges are adsorbed molecules

Fig.6 HRTEM micrograph showing (a) an isolated PdO cluster with a size of 7 nm and (b) zoom with a draw of the PdO crystal cell. Inset PdO SAED pattern along the [010] zone axis

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