Evidence for icosahedral atomic shell structure in nickel and cobalt clusters. Comparison with iron clusters

Pellarin, M.; Baguenard, B.; Vialle, Jean; Lermé, J.; Broyer, M.; Miller, J. Houston; Pérez, A.

doi:10.1016/0009-2614(93)e1474-u

Cited by 143 publications

(87 citation statements)

References 39 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For the first time it was shown that for 73 ≤ N ≤ 79 the clusters possess more different types of structural characteristics, and, moreover, our theoretical study is the first such to show that for N = 147 a magic number occurs for a multilayer icosahedron structure. This result is in perfect agreement with mass-spectroscopical experiments of Pellarin et al 25 The authors are grateful to Fonds der Chemischen Industrie for very generous support. This work was supported by the SFB 277 at the University of Saarland.…”

supporting

confidence: 91%

Structure and energetics of Ni clusters with up to 150 atoms

Grigoryan¹,

Springborg²

2003

Chemical Physics Letters

View full text Add to dashboard Cite

We present a method (the Aufbau/Abbau method) for optimizing the structure of a whole series of clusters without making any assumptions on the structure. Subsequently, the method is combined with the embedded-atom method in determining the structure of the two energetically lowest isomers of Ni N clusters with N up to 150. Finally, various analytical descriptors are introduced that are used in studying the overall shape of the clusters, their structure and stability, and possible growth and dissociation processes.

show abstract

supporting

confidence: 91%

Structure and energetics of Ni clusters with up to 150 atoms

Grigoryan¹,

Springborg²

2003

Chemical Physics Letters

View full text Add to dashboard Cite

show abstract

“…62 In clusters, the photoionization experiment with mass spectrometry analysis supports the existence of icosahedral Co clusters 26 up to 800 atoms. Here, we consider four kinds of motifs for atomic clusters: icosahedral, hcp, fcc, and bcc.…”

Section: A Geometrymentioning

confidence: 89%

“…Magnetic moments per atom for clusters of Fe, Co, and Ni less than a few hundred atoms are notably enhanced when compared with bulk. 7 It has also been well established both theoretically 4,[8][9][10][11][12][13][14][15][16] and experimentally 7,[17][18][19][20][21][22][23][24][25][26][27][28] that, when presented as a function of the cluster size, the magnetic moment shows a complex non-monotonic decay from the relatively large atom-like value until converging to the bulk limit. The local maxima and minima of the moments occur at different sized clusters, i.e., clusters with "magic" numbers of atoms.…”

Section: Introductionmentioning

confidence: 99%

Structural and magnetic properties of large cobalt clusters

2016

View full text Add to dashboard Cite

We use a real-space implementation of pseudopotentials within the density-functional theory to investigate the structural and magnetic properties of cobalt clusters with up to 365 atoms. We find from structural optimization that hexagonal close-packed (hcp) and icosahedral clusters are lower in energy than body-centered cubic (bcc) and face-centered cubic (fcc) ones. We find the calculated magnetic moments generally decrease as a function of increasing cluster size. For clusters of several hundred atoms the bulk limit becomes apparent. However, the decrease is not monotonic. It depends on the details of the interior structure of the cluster and the corresponding surface geometry. By analyzing the detailed evolution of the local magnetic moment, we find the spin moment is bulk-like in the cluster interior and increases in the vicinity of the surface and can be correlated with coordination. The calculated behavior accounts for the observed variations in the measured moments.

show abstract

“…On the other hand, results for medium and large Ni clusters, 37 obtained by performing near-threshold photoionization and time-of-flight mass spectroscopy can be used in identifying particularly stable clusters and, subsequently, in providing information on growth modes.…”

Section: Introductionmentioning

confidence: 99%

Structural and energetic properties of nickel clusters: 2⩽N⩽150

Grigoryan

Springborg

2004

Phys. Rev. B

View full text Add to dashboard Cite

The four most stable structures of Ni N clusters with N from 2 to 150 have been determined using a combination of the embedded-atom method in the version of Daw, Baskes and Foiles, the variable metric/quasi-Newton method, and our own Aufbau/Abbau method. A systematic study of energetics, structure, growth, and stability of also larger clusters has been carried through without more or less severe assumptions on the initial geometries in the structure optimization, on the symmetry, or on bond lengths. It is shown that cluster growth is predominantly icosahedral with islands of fcc, tetrahedral and decahedral growth. For the first time in unbiased computations it is found that Ni 147 is the multilayer (third Mackay) icosahedron. Further, we point to an enhanced ability of fcc clusters to compete with the icosahedral and decahedral structures in the vicinity of N = 79. In addition, it is shown that conversion from the hcp/anti-Mackay kind of icosahedral growth to the fcc/Mackay one occurs within a transition layer including several cluster sizes. Moreover, we present and apply different analytical tools in studying structural and energetic properties of such a large class of clusters. These include means for identifying the overall shape, the occurrence of atomic shells, the similarity of the clusters with, e.g., fragments of the fcc crystal or of a large icosahedral cluster, and a way of analysing whether the N -atom cluster can be considered constructed from the (N − 1)-atom one by adding an extra atom. In addition, we compare in detail with results from chemical-probe experiment. Maybe the most central result is that first for clusters with N above 80 general trends can be identified.

show abstract

Evidence for icosahedral atomic shell structure in nickel and cobalt clusters. Comparison with iron clusters

Cited by 143 publications

References 39 publications

Structure and energetics of Ni clusters with up to 150 atoms

Structure and energetics of Ni clusters with up to 150 atoms

Structural and magnetic properties of large cobalt clusters

Structural and energetic properties of nickel clusters: 2⩽N⩽150

Contact Info

Product

Resources

About