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Tungsten cluster migration on nanoparticles: minimum energy pathway and migration mechanism
Chen, D.1,2; Hu, W.1; Gao, F.2; Deng, H.1; Sun, L.3
刊名EUROPEAN PHYSICAL JOURNAL B
2011-03-01
DOI10.1140/epjb/e2011-10629-9
80期:1页:31-40
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Physics, Condensed Matter
研究领域[WOS]Physics
关键词[WOS]ATOM-METHOD CALCULATIONS ; CATALYTIC-ACTIVITY ; TRANSITION-METALS ; ADATOM CLUSTERS ; SIZE ; SURFACE ; MODEL ; PD
英文摘要Saddle point searches have been employed to investigate the migration mechanisms of W clusters on W nanoparticles, and to determine the corresponding migration energies for the possible migration paths of these clusters. The tungsten clusters containing up to four adatoms are found to prefer 2D-compact structures with relatively low binding energies. The effect of interface and vertex regions on the migration behavior of the clusters is significantly strong, as compared to that of nanoparticle size. The migration mechanisms are quite different when the clusters are located at the center of the nanoparticle and near the interface or vertex areas. Near the interfaces and vertex areas, the substrate atoms tend to participate in the migration processes of the clusters, and can join the adatoms to form a larger cluster or lead to the dissociation of a cluster via the exchange mechanism, which results in the adatom crossing the facets. The lowest energy paths are used to be determined the energy barriers for W cluster migrations (from 1- to 4-atoms) on the facets, edges and vertex regions. The calculated energy barriers for the trimers suggest that the concerted migration is more probable than the successive jumping of a single adatom in the clusters. In addition, it of interest to note that the dimer shearing is a dominant migration mechanism for the tetramer, but needs to overcome a relatively higher migration energy than other clusters.
语种英语
WOS记录号WOS:000288657700005
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/142686
专题中国科学院大连化学物理研究所
作者单位1.Hunan Univ, Dept Appl Phys, Changsha 410082, Hunan, Peoples R China
2.Pacific NW Natl Lab, Richland, WA 99352 USA
3.Chinese Acad Sci, Dalian Inst Chem Phys, Mat & Thermochem Lab, Dalian 116023, Peoples R China
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Chen, D.,Hu, W.,Gao, F.,et al. Tungsten cluster migration on nanoparticles: minimum energy pathway and migration mechanism[J]. EUROPEAN PHYSICAL JOURNAL B,2011,80(1):31-40.
APA Chen, D.,Hu, W.,Gao, F.,Deng, H.,&Sun, L..(2011).Tungsten cluster migration on nanoparticles: minimum energy pathway and migration mechanism.EUROPEAN PHYSICAL JOURNAL B,80(1),31-40.
MLA Chen, D.,et al."Tungsten cluster migration on nanoparticles: minimum energy pathway and migration mechanism".EUROPEAN PHYSICAL JOURNAL B 80.1(2011):31-40.
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