Growth of Co isolated clusters in the gas phase: Experiment and molecular dynamics simulations

Rives, Sébastien; Catherinot, A.; Dumas-Bouchiat, Frédéric; Champeaux, Corinne; Videcoq, Arnaud; Ferrando, Riccardo

doi:10.1103/physrevb.77.085407

Cited by 42 publications

(32 citation statements)

References 40 publications

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“…As shown in Fig. 1, the geometric configurations and symmetries of Co 2n (n 6 4) clusters are in well agreement with previous researches [4,7,12,13]. The ground state of Co 10 cluster is found to be a bicapped tetragonal antiprism that is 0.286 eV more stable than the tricapped pentagonal bipyramid [7,12,13], in line with the more recent result [4].…”

Section: Resultssupporting

confidence: 92%

“…It has been established that the magnetic moments of Co n clusters are significantly larger than the corresponding bulk magnetism [4][5][6][7][8][9][10][11][12][13][14], and the Rh m clusters exhibit evident magnetism while the bulk metal does not [15][16][17][18][19][20][21][22][23][24]. Inspired by the works of Zitoun et al [29], Dennler et al [30], and Berlanga-Ramírez et al [31], we are interested in the properties of the small CoRh clusters [32].…”

Section: Introductionmentioning

confidence: 97%

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Structure, stability, and magnetism of (CoRh)n (n⩽5) alloy clusters: Density-function theory investigations

Zhang

et al. 2009

Chemical Physics

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Section: Resultssupporting

confidence: 92%

Section: Introductionmentioning

confidence: 97%

Structure, stability, and magnetism of (CoRh)n (n⩽5) alloy clusters: Density-function theory investigations

Zhang

et al. 2009

Chemical Physics

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“…This model potential has been employed in several simulation studies on nanoclusters, whose results have been compared to density-functional calculations and experimental data ͑the latter in the case of pure Ag and Co nanoclusters͒, obtaining satisfying agreement. 15,[29][30][31][32] Global optimization searches are performed both by the traditional basin-hopping algorithm 33 and by the parallelwalker algorithm 34 in order to explore all possible significant funnels on the potential energy surface. Molecular dynamics simulations are performed by the velocity-Verlet algorithm with a time step of 7 fs.…”

Section: Model and Methodsmentioning

confidence: 99%

Melting of core-shell Ag-Ni and Ag-Co nanoclusters studied via molecular dynamics simulations

2008

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The melting of binary metallic nanoclusters of Ag-Ni and Ag-Co is studied at magic sizes for the anti-Mackay icosahedron by means of molecular dynamics simulations within a many-body tight-binding potential model. This structure is especially stable for those compositions at which the external shell is completely made of silver, while the inner core is either made of Ni or Co. Our simulations clearly show that melting takes place in two steps. The external one-layer thick Ag shell melts first, while the inner core is still solid, then the whole cluster melts at a temperature that can be considerably higher than the melting temperature of the external shell. The width of the temperature interval in which the shell is melted while the core is still solid strongly depends on the system.

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“…[43][44][45] All the slab models for Co n clusters supported on PGr and DGr were optimized using the DFT-D2 method. [47][48][49][50][51][52] The Co n clusters were calculated in a 20 × 20 × 20 Å 3 cubic box to prevent the interaction between Co clusters. The k-points scheme was set to 2 × 2 × 1 Γ-centered k-point grid for graphene and Co n / graphene clusters.…”

Section: Methodsmentioning

confidence: 99%

DFT Study on the Interaction of Subnanometer Cobalt Clusters with Pristine/Defective Graphene

Shahzad

Ren

Kim

2019

Bulletin Korean Chem Soc

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The cobalt nanoparticles deposited on graphene are new interesting catalytic systems for Fischer-Tropsch synthesis (FTS) to obtain clean fuel hydrocarbons. Especially, graphene doped with Co nanoparticles could be a nice alternative material for catalysis in CO + H 2 reaction. On the basis of first-principles calculation, we have analyzed the binding of Co n clusters (n = 1~7) with pristine (PGr) and defective graphene (DGr). Our analysis shows that the electronic structure of the graphene-supported Co subnanoclusters plays a significant role in the catalytic activity owing to metal-support interactions, and the interaction between the Co n clusters and the graphene is local. Our results also show that the bigger the size of Co n clusters is, the smaller the interaction between the cluster and the support is, and the lower its structural distortion is. In addition, the nucleation of Co n clusters on PGr is thermodynamically favorable, but the opposite trend is obtained for DGr. Both the pristine and defective surfaces facilitate agglomeration of Co 6 cluster, implying that the graphene support remarkably promotes and even prevents the sintering process of the small Co clusters. The Bader charge analysis shows that both the cobalt and graphene support are responsible for the charge densities of Co clusters.

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Growth of Co isolated clusters in the gas phase: Experiment and molecular dynamics simulations

Cited by 42 publications

References 40 publications

Structure, stability, and magnetism of (CoRh)n (n⩽5) alloy clusters: Density-function theory investigations

Structure, stability, and magnetism of (CoRh)n (n⩽5) alloy clusters: Density-function theory investigations

Melting of core-shell Ag-Ni and Ag-Co nanoclusters studied via molecular dynamics simulations

DFT Study on the Interaction of Subnanometer Cobalt Clusters with Pristine/Defective Graphene

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