Molecular dynamics simulation of Pd clusters colliding onto MgO(001) surface | |
Long, Y. ; Chen, N. X. | |
2010-05-06 ; 2010-05-06 | |
关键词 | Molecular dynamics simulation Chen-Mobius inversion method INVERSION PAIR POTENTIALS EPITAXIAL-GROWTH MGO(100) SURFACE INTERATOMIC POTENTIALS PD/MGO(001) INTERFACE LATTICE INVERSION B1-B2 TRANSITION METAL-CLUSTERS DEFECT SITES AU Physics, Condensed Matter |
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 I'd cluster colliding onto MgO(0 0 1) 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. (C) 2008 Elsevier B.V. All rights reserved. |
语种 | 英语 ; 英语 |
出版者 | ELSEVIER SCIENCE BV ; AMSTERDAM ; PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS |
内容类型 | 期刊论文 |
源URL | [http://hdl.handle.net/123456789/14341] ![]() |
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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