Structures of small metal clusters. I. Low temperature behavior

Vlachos, D. G.; Schmidt, L.D.; Aris, Rutherford

doi:10.1063/1.462582

Cited by 49 publications

(29 citation statements)

References 45 publications

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“…1 12 ͑solid triangles͒. The structures predicted by EAM methods 10 are consistent with those inferred by Parks et al 13 from N 2 absorption data with the exceptions of Ni 8 and Ni 14 .…”

Section: Embedded Atom Methodssupporting

confidence: 77%

“…Using the present EAM potential, the preferred binding site of the hydrogen atom on the fcc ͑111͒ nickel surface is a three-fold hollow on the outside. 3,6 The global potential energy minimum structures for palladium clusters with a hydrogen atom are the same as those for nickel clusters with the exceptions of Pd 7 H, Pd 9 H and Pd 10 is no rearrangement of the palladium atoms upon addition of the hydrogen to either the seven or ten-palladium-atom cluster. Further, for Pd 9 H, the tetrahedral site is preferred over the outside site.…”

Section: Cluster Potential Energy Minimamentioning

confidence: 74%

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Theoretical studies of the structure and dynamics of metal/hydrogen systems: Diffusion and path integral Monte Carlo investigations of nickel and palladium clusters

Chen

Gomez

Sehl

et al. 1996

The Journal of Chemical Physics

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Using both classical and quantum mechanical Monte Carlo methods, a number of properties are investigated for a single hydrogen atom adsorbed on palladium and nickel clusters. In particular, the geometries, the preferred binding sites, site specific hydrogen normal mode frequencies, and finite temperature effects in clusters from two to ten metal atoms are examined. Our studies indicate that hydrogen is localized in the present systems. The preferred hydrogen binding sites are found to be tetrahedral in clusters with five or fewer metal atoms and octahedral for clusters of six to ten atoms. The exceptions to this rule are Ni 9 H and Pd 9 H for which the outside, threefold hollow and the inside tetrahedral sites are preferred, respectively. Hydrogen induced ''reconstruction'' of bare cluster geometries is seen in seven and ten-atom clusters.

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“…1 12 ͑solid triangles͒. The structures predicted by EAM methods 10 are consistent with those inferred by Parks et al 13 from N 2 absorption data with the exceptions of Ni 8 and Ni 14 .…”

Section: Embedded Atom Methodssupporting

confidence: 77%

Section: Cluster Potential Energy Minimamentioning

confidence: 74%

Theoretical studies of the structure and dynamics of metal/hydrogen systems: Diffusion and path integral Monte Carlo investigations of nickel and palladium clusters

Chen

Gomez

Sehl

et al. 1996

The Journal of Chemical Physics

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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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“…The behavior of metal clusters described by these potentials is expected to be different than that of Lennard Jones (LJ) clusters which have extensively been studied [4]. Many body potentials have recently been used to study small metal clusters of Ni [5][6][7][8][9][10], Pd [10], Pt [11], Au [12], and Cu [13].…”

Section: Introductionmentioning

confidence: 99%