Magnetic properties of Co/Cu and Co/Pt bimetallic clusters

Lu, Qingyi; Zhu, Ling; Ma, Li; Wang, G.H.

doi:10.1016/j.cplett.2005.03.054

Cited by 39 publications

(14 citation statements)

References 33 publications

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“…The interaction between metal Co atoms was semi-empirically modeled based on the well-established Gupta potential. It is noted that Gupta potential has been successfully used to model the structures of Co-based nanoclusters [43,44]. The Gupta potential parameters for Co nanoclusters used in this study were taken from the literature [43], as listed in Table 1 We calculated the adsorption energies according to the equation:…”

Section: Calculation Detailsmentioning

confidence: 99%

Size effect on the adsorption and dissociation of CO2 on Co nanoclusters

Hua

Cao

Fisher

et al. 2017

Applied Surface Science

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Spin-polarized density functional theory calculations were carried out to study the adsorption and dissociation properties of CO2 on size-selected Co13, Co38 and Co55 nanoclusters. Based on genetic algorithm method, Co13, Co38 and Co55 nanoclusters were predicted as the most stable high-symmetry structures among these Con (n = 2 to 58) nanoclusters from the Gupta potential. For the adsorption of CO2, CO and O on size-selected Co13, Co38 and Co55 nanoclusters, the lowest adsorption strength is found for all the different adsorbates on Co55 nanocluster. For the dissociation of CO2 on these size-selected Co nanoclusters, the largest Co55 nanocluster possesses the greatest catalytic activity for the dissociation of CO2, with the smallest reaction barrier of 0.38 eV. Our results reveal a non-monotonous behavior of the catalytic activities of Co nanoclusters on size, which is of fundamental interest for the design of new Co catalysts for the conversion of CO2.

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Section: Calculation Detailsmentioning

confidence: 99%

Size effect on the adsorption and dissociation of CO2 on Co nanoclusters

Hua

Cao

Fisher

et al. 2017

Applied Surface Science

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“…Doped copper clusters were also the purpose of much work with studies on NiCu [67], PdCu [68][69][70], RhCu [71], PtCu [72], CoCu [73][74][75] and AuCu [76] systems. The cluster model was specially chosen by Illas et al to studied the bonding mechanism between atoms in PdCu alloys using the Pd 1 Cu 12 , Pd 4 Cu 6 , Pd 8 Cu 92 and Pd 40 Cu 60 clusters [69,70].…”

Section: Introductionmentioning

confidence: 99%

Density functional theoretical study of Cun, Aln (n=4–31) and copper doped aluminum clusters: Electronic properties and reactivity with atomic oxygen

et al. 2007

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“…Moreover, that is noteworthy, in two structures, namely Al 2 V 3 (VIII) and Al 2 V 3 (IX), only chemical bonds between atoms of different chemical elements (i.e., V-Al) take place, while between the same atoms there are none (which, by the way, in none of the Al 2 Ti 3 metal clusters described above is observed). As in the case of the Al 2 Ti 3 metal cluster, its most stable isomer, namely Al 2 V 3 (V), has not the highest spin multiplicity (6), but a lower (though not the lowest) (4). At the same time, that is characteristic, structures with the highest spin multiplicity 6 as a whole have noticeably higher values of the total energies than structures with multiplicities 2 and 4.…”

Section: Pentanuclear (Alm) Metal Clustersmentioning

confidence: 89%

“…us in the works [73][74][75][76][77][78][79][80]. In the earliest of them [73], a metal cluster of AlFe3 composition was described, for which the total number of theoretically possible isomers (4) was revealed in this work, and data on the coordinates of the iron and aluminum atoms included in its composition were presented. Similar information on the total number of isomers of this metal cluster is reported in publications [74,75].…”

Section: Introductionmentioning

confidence: 99%

Quantum-Chemical Design of Molecular Structures of Tetra-, Penta- and Hexanuclear Metal Clusters Containing Aluminum and 3d-Element Atoms

Михайлов

Чачков

2020

Materials

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Various data on the structural and thermodynamic characteristics of polynuclear metal clusters containing atoms of aluminum and various d-elements with the general formula Al n M m where (n + m) is 4, 5, or 6, and which can be precursors for the formation of nanoparticles of elemental metals or intermetallic compounds, have been systematized and discussed. It has been noted that each of these metal clusters in principle is able to exist in very diverse structural isomers, differing significantly among themselves in terms of the total energy and spin multiplicity of the ground state, the number of which is determined by both the specific values of n and m, and the nature of d-elements in their compositions. The presence of very complex dynamics with respect to the changes of the individual thermodynamic characteristics of the metal clusters under consideration as well as the thermodynamic parameters of the reactions of their formation, depending on the nature of the d-element, were also ascertained. In the main, the given review is devoted to the authors' works published over the last 10 years. Bibliography -96 references.To date, a very significant number of studies have been devoted to heteropolynuclear metal clusters with a diverse number and assortment of metal atoms in structural units-their number is measured in many hundreds, and all of them in this review paper cannot be simply cited. Most of them were devoted to heteropolynuclear metal clusters containing atoms of various 3d, 4d, and 5d elements. In particular, are related the publications . Some such metal clusters have been applied in various fields of science and technology (see, f.e., [1,3,20,36,37]). In the works cited above , the objects of study were the so-called (dd)heterobimetallic metal clusters, which included atoms of two different d-elements, in particular, (Au, Fe) [9], (Pd, Ag) [12,21,43], (Au, Ag) [26], (Au, Pd) [33], (Cu, Fe) [38] and (Pt, Cu) [39]. However, of no less interest are the (pd)heterobimetallic metal clusters that include atoms of different categories of metals, namely, pand d-elements, since theoretically it can be expected that they will demonstrate such new properties that are not inherent to metal clusters containing metal atoms of only one category. These metal clusters, however, were considered in a much smaller number of works, in particular, in [51][52][53][54][55][56][57][58][59][60][61][62][63].Heterometallic metal clusters containing the atoms of those metals that are important in various fields of science and technology, namely aluminum and 3d elements (M), are very interesting objects from both a purely academic and practical points of view in this field. Some of them, in particular, Sc n Al, Y n Al, and Al n Ti, were considered in [58][59][60][61][62][63]. Such metal clusters, however, contain only two types of chemical bonds, namely either M-M and Al-M, or Al-M and Al-Al. More interesting for consideration are those (pd)metal clusters that contain all three possible chemical bonds here, namely M-M, Al-M, and Al...

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Magnetic properties of Co/Cu and Co/Pt bimetallic clusters

Cited by 39 publications

References 33 publications

Size effect on the adsorption and dissociation of CO2 on Co nanoclusters

Size effect on the adsorption and dissociation of CO2 on Co nanoclusters

Density functional theoretical study of Cun, Aln (n=4–31) and copper doped aluminum clusters: Electronic properties and reactivity with atomic oxygen

Quantum-Chemical Design of Molecular Structures of Tetra-, Penta- and Hexanuclear Metal Clusters Containing Aluminum and 3d-Element Atoms

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