Atomic arrangements in Ni7 and Ni8 clusters

Desmarais, Normand; Jamorski, Christine; Reuse, F.; Khanna, Shiv N.

doi:10.1016/s0009-2614(98)00906-3

Cited by 35 publications

(39 citation statements)

References 20 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…We shall therefore compare our calculated structural properties for nickel clusters with N = 2, 3, 4, 5, 6, 7, 8, and 13 with those of accurate electronic-structure calculations using different density-functional methods. 15,16,17,18,19 Table I Table I that our results agree well with those of the other studies, both concerning the structure itself and concerning the interatomic distances. Most of the discrepancies are related to smaller distortions that may be due to electronic effects (e.g., Jahn-Teller distortions) that are not included in the EAM method.…”

supporting

confidence: 91%

See 1 more Smart Citation

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%

“…[16] and N = 7, Ref. [17]) we compare with the second-lowest structure, and in another (N = 4, Ref. [19]) we give their results for the two energetically close minima.…”

mentioning

confidence: 99%

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

“…This GGA result is inconsistent with all other studies. It seems that the LSDA calculations of Desmarais et al 6 have the best agreement with both experimental and semiempirical studies.…”

Section: Resultsmentioning

confidence: 66%

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

“…This statement is particularly true when dealing with nanometric clusters, where the geometry and multiplicity of the structure calculated as most stable, for a given cluster size, still remains dependent on the calculation procedure. 7, [19][20][21][22] Even within a given methodology, different basis sets in an ab initio or density functional calculation result in different geometries for a given cluster size, and the associated electronic descriptions will not be, thence, even comparable.…”

Section: Introductionmentioning

confidence: 99%

“…21,22,25,26 A high-spin ground state has been found for a 13-atom Ni cluster, 22 but the M of larger systems has not been yet evaluated. DFT calculations ignore, however, spin contamination, and the effect that it has on the results is still unclear.…”

Section: Introductionmentioning

confidence: 99%

Projected Unrestricted Hartree−Fock Calculations and the Magnetism of Large Nickel Clusters

1999

View full text Add to dashboard Cite

The study of the multiplicity (M) of transition metal clusters of different sizes has been motivated by its importance in relation to the reactivity of the structures. For this reason, the accuracy and utility of restricted and unrestricted HF methodologies have been extensively analyzed. We compare rather time-consuming restricted open-shell Hartree-Fock calculations followed by multireference CI (ROHF/MRCI) with fully projected unrestricted Hartree-Fock (PUHF) methodologies for the evaluation of the M of small Ni n clusters (n ) 4, 6, 8, 13) using the intermediate neglect of differential overlap model Hamiltonian (INDO). Different geometry and lattice parameters are considered, searching for the best way of dealing with the open-shell electronic distributions that are strongly related to reactivity. We examine both the optimized, most stable structures, and those associated with the observed interatomic bulk distance. Our results are compared with those obtained from density functional and ab initio calculations, as well as with experimental data, when available. On the basis of the results of this comparison, the PUHF model is applied to the study of trilayer and bilayer surface-slab Ni clusters of 20 and 51 atoms, respectively.

show abstract

Atomic arrangements in Ni7 and Ni8 clusters

Cited by 35 publications

References 20 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 energetic properties of nickel clusters: 2⩽N⩽150

Projected Unrestricted Hartree−Fock Calculations and the Magnetism of Large Nickel Clusters

Contact Info

Product

Resources

About