Self-consistent density-functional calculations of the geometries, electronic structures, and magnetic moments of Ni-Al clusters

Calleja, M.; Rey, C.; Alemany, M. M. G.; Gallego, L. J.; Ordejón, Pablo; Sánchez‐Portal, Daniel; Artacho, Emilio; Soler, José M.

doi:10.1103/physrevb.60.2020

Cited by 93 publications

(66 citation statements)

References 41 publications

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“…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%

Structure and energetics of Ni clusters with up to 150 atoms

Grigoryan¹,

Springborg²

2003

Chemical Physics Letters

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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.

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supporting

confidence: 91%

Structure and energetics of Ni clusters with up to 150 atoms

Grigoryan¹,

Springborg²

2003

Chemical Physics Letters

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“…Furthermore, when comparing the differences in the binding energies per atom between the Ni 13 and Ni 2 clusters, our value of 1.525 eV/atom agrees very well with the corresponding value of 1.558 eV/atom obtained using the self-consistent DFT program SIESTA. 2 Closing this subsection we emphasize that for our purpose, the calculation of energetic and structural properties of Ni N clusters, the present EAM approach appears to be sufficiently accurate.…”

Section: Resultsmentioning

confidence: 96%

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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“…In order to electronically and geometrically stabilize Al 13 , the substitution of one Al atom by tetravalent atoms like C, Si, Ge, Sn, or Pb has been proposed [8,10,15,16]. Doping aluminum clusters with transition metal (TM) atoms provides additional flexibility to control the electronic and geometric properties of the clusters [7,8,13,14,[17][18][19][20]. Varying the dopant material and thus the atomic radius and the number of valence d electrons allows for changing the electronic and eventually also the geometric structure in a controlled manner.…”

Section: Introductionmentioning

confidence: 99%

Cage Structure Formation of Singly Doped Aluminum Cluster Cations Al_nTM⁺(TM= Ti, V, Cr)

Lang

Claes

Neukermans

et al. 2011

J. Am. Soc. Mass Spectrom.

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Structural information on free transition metal doped aluminum clusters, Al n TM + (TM=Ti, V, Cr), was obtained by studying their ability for argon physisorption. Systematic size (n=5 -35) and temperature (T=145 -300 K) dependent investigations reveal that bare Al n + clusters are inert toward argon, while Al n TM + clusters attach one argon atom up to a critical cluster size. This size is interpreted as the geometrical transition from surface-located dopant atoms to endohedrally doped aluminum clusters with the transition metal atom residing in an aluminum cage. The critical size, n crit , is found to be surprisingly large, namely n crit =16 and n crit =19 -21 for TM=V, Cr, and TM=Ti, respectively. Experimental cluster-argon bond dissociation energies have been derived as function of cluster size from equilibrium mass spectra and are in the 0.1-0.3 eV range.

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Self-consistent density-functional calculations of the geometries, electronic structures, and magnetic moments of Ni-Al clusters

Cited by 93 publications

References 41 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

Cage Structure Formation of Singly Doped Aluminum Cluster Cations Al_nTM⁺(TM= Ti, V, Cr)

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Self-consistent density-functional calculations of the geometries, electronic structures, and magnetic moments of Ni-Al clusters

Cited by 93 publications

References 41 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

Cage Structure Formation of Singly Doped Aluminum Cluster Cations AlnTM+(TM= Ti, V, Cr)

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Cage Structure Formation of Singly Doped Aluminum Cluster Cations Al_nTM⁺(TM= Ti, V, Cr)