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	Molecular dynamics simulation of Pd clusters colliding onto MgO(001) surface
	Long, Y. ; Chen, N.X.
	2010-10-12 ; 2010-10-12
关键词	Theoretical or Mathematical/ ab initio calculations adsorption metal clusters molecular dynamics method molecule-surface impact palladium potential energy functions/ molecular dynamics simulation atomistic simulation metal clusters oxide surface interatomic potentials Chen-Mobius inversion method atom-atom potentials atom-ion potentials ion-ion potentials ab initio cohesive energies adhesive energies adsorption reflection penetration surface cleaning thin film growth Pd MgO/ A7920N Atom-, molecule-, and ion-surface impact and interactions A6845D Adsorption and desorption kinetics evaporation and condensation A8265M Sorption and accommodation coefficients (surface chemistry) A6146 Structure of solid clusters, nanoparticles, nanotubes and nanostructured materials/ Pd/bin Pd/el MgO/sur Mg/sur O/sur MgO/bin Mg/bin O/bin
中文摘要	The atomistic simulation of metal clusters colliding onto oxide surface is a challenge in surface science and technology. It requires a reasonable way to get the interatomic potentials for the metal-oxide system. In this work, we use a Chen-Mobius inversion method to extract the atom-atom, atom-ion and ion-ion potentials from ab initio cohesive and adhesive energies. Based on these potentials, the dynamic process of Pd cluster colliding onto MgO(001) surface is studied by molecular dynamics. The simulation result shows that there are three kinds of collision processes say "adsorption", "reflection" and "penetration" correspond to low, middle and high incident energies, respectively. In addition, in the case of "adsorption", the resultant cluster structure is strongly dependent on the incident energy. In summary, our work gives a good qualitative understanding of Pd cluster colliding onto MgO(001) surface with some interesting predictions. These results might be helpful to the techniques of thin film growth and surface cleaning as well as the related physics.[All rights reserved Elsevier].
语种	英语
出版者	Elsevier Science B.V. ; Netherlands
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/81682]
专题	清华大学
推荐引用方式 GB/T 7714	Long, Y.,Chen, N.X.. Molecular dynamics simulation of Pd clusters colliding onto MgO(001) surface[J],2010, 2010.
APA	Long, Y.,&Chen, N.X..(2010).Molecular dynamics simulation of Pd clusters colliding onto MgO(001) surface..
MLA	Long, Y.,et al."Molecular dynamics simulation of Pd clusters colliding onto MgO(001) surface".(2010).

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