Magnetic moments of Ni clusters

Aguilera‐Granja, F.; Bouarab, S.; López, M. J.; Vega, A.; Montejano‐Carrizales, J.M.; Iñiguez, M. P.; Alonso, J. A.

doi:10.1103/physrevb.57.12469

Cited by 78 publications

(90 citation statements)

References 32 publications

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“…With increasing cluster size the s/d hybridization is expected to increase and the 3d valence electrons should become more and more delocalized. The increasing coordination number of the metal d-atoms with increasing cluster size causes a d-band broadening, thus, supporting the delocalization process [25]. Similar effects occur on surfaces where larger magnetic moments have been predicted for the lower coordinated surface atoms with respect to the bulk [26].…”

Section: Data and Discussionsupporting

confidence: 57%

Localization and bandwidth of the 3d-orbitals in magnetic Ni and Co clusters

Morenzin

Kietzmann

Bechthold

et al. 2000

Pure and Applied Chemistry

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Photoelectron spectra of negatively charged Ni n -, Cu n -, and Co n -clusters are presented. The spectra of the Ni n -clusters contain information about the degree of localization of the 3d valence orbitals, which is strongly related to the magnetic properties. In the clusters with less than 7 atoms, the 3d orbitals seem to be almost totally localized. For Co 13 -we find indications of a narrowing of the 3d-derived valence "bandwidth" corresponding to a presumed high symmetry and a high degree of degeneracy of the 3d electronic states.

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Section: Data and Discussionsupporting

confidence: 57%

Localization and bandwidth of the 3d-orbitals in magnetic Ni and Co clusters

Morenzin

Kietzmann

Bechthold

et al. 2000

Pure and Applied Chemistry

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“…Alternatively, unbiased structure optimizations for larger clusters are all based on more approximate totalenergy methods like the EAM or related methods, 8,9,10,11,12,13,14,15,16,17 whereby only for N ≤ 55 the structure has been optimized completely unbiased, or the very simple n-body Gupta, 18,19,20,21,22 Sutton-Chen, 23 Finnis-Sinclair, 25 Murrell-Mottram, 26 or Morse potential 27 has been used, whereby unbiased structure optimizations up to N = 80 have been carried through. 23 Only for very simple and material-unspecific potentials, like the LennardJones potential, largely unbiased structure optimizations up to N ∼ 150 have been carried through.…”

Section: Introductionmentioning

confidence: 99%

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

Grigoryan

Springborg

2004

Phys. Rev. B

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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.

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“…[74] Free-standing Ni clusters also possess magnetic moment which increases towards the atomic limit with the decreasing cluster size. [75] On the other hand, nano-metric Ni clusters embedded in a metallic Ag matrix, exhibit an exceptional property. The magnetic moments of the embedded Ni clusters not only get quenched like clusters of other 3d transition metal atoms, [76] but the Ni cluster also becomes nonmagnetic below a critical size limit.…”

Section: Magnetic Propertiesmentioning

confidence: 99%

First principles study of bimetallic Ni13−nAgn nano-clusters (n = 0–13): Structural, mixing, electronic, and magnetic properties

Datta

Raychaudhuri

Saha‐Dasgupta

2017

The Journal of Chemical Physics

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Using spin polarized density functional theory (DFT) based calculations, combined with ab-initio molecular dynamics simulation, we carry out a systematic investigation of the bimetallic Ni13−nAgn nano clusters, for all compositions. This includes prediction of the geometry, mixing behavior, and electronic properties. Our study reveals a tendency towards formation of a core-shell like structures, following the rule of putting Ni in high coordination site and Ag in low coordination site. Our calculations predict negative mixing energies for the entire composition range, indicating mixing to be favored for the bimetallic small sized Ni-Ag clusters, irrespective of the compositions. The magic composition with the highest stability is found for the NiAg12 alloy cluster. We investigate the microscopic origin of core-shell like structure with negative mixing energy, in which the Ni-Ag inter-facial interaction is found to play role. We also study the magnetic properties of the Ni-Ag alloy clusters. The Ni dominated magnetism, consists of parallel alignment of Ni moments while the tiny moments on Ag align in anti-parallel to Ni moments. The hybridization with Ag environment causes reduction of Ni moment.

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Magnetic moments of Ni clusters

Cited by 78 publications

References 32 publications

Localization and bandwidth of the 3d-orbitals in magnetic Ni and Co clusters

Localization and bandwidth of the 3d-orbitals in magnetic Ni and Co clusters

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

First principles study of bimetallic Ni13−nAgn nano-clusters (n = 0–13): Structural, mixing, electronic, and magnetic properties

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