Close packing of clusters:  Application to<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Al</mml:mi></mml:mrow><mml:mrow><mml:mn>100</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

Manninen, Kirsi; Akola, Jaakko; Manninen, M.

doi:10.1103/physrevb.68.235412

Cited by 17 publications

(18 citation statements)

References 43 publications

(59 reference statements)

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“…57 Distinct groups of low-energy structures were identified in those studies: distorted decahedral fragments, which are the global minima for clusters with around 36 and 55 atoms; rounded "disordered" structures which are the global minima close to the electron shell closings ͑at 138 and 198 electrons͒ predicted by the spherical jellium model; and fragments of a fcc crystalline lattice which are the global minima for the rest of sizes. Many of the fcc structures contain stacking faults ͑SFs͒, as previously predicted by Manninen et al 36 employing simpler energy models. Icosahedral isomers ͑favored by many parametrized aluminum potential models͒ were found to be high-energy isomers for all sizes.…”

Section: Introductionsupporting

confidence: 50%

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Structures and stabilities of Aln+, Aln, and Aln− (n=13–34) clusters

Aguado

López

2009

The Journal of Chemical Physics

103

105

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Putative global minima of neutral ͑Al n ͒ and singly charged ͑Al n + and Al n − ͒ aluminum clusters with n = 13-34 have been located from first-principles density functional theory structural optimizations. The calculations include spin polarization and employ the generalized gradient approximation of Perdew, Burke, and Ernzerhof to describe exchange-correlation electronic effects. Our results show that icosahedral growth dominates the structures of aluminum clusters for n = 13-22. For n = 23-34, there is a strong competition between decahedral structures, relaxed fragments of a fcc crystalline lattice ͑some of them including stacking faults͒, and hexagonal prismatic structures. For such small cluster sizes, there is no evidence yet for a clear establishment of the fcc atomic packing prevalent in bulk aluminum. The global minimum structure for a given number of atoms depends significantly on the cluster charge for most cluster sizes. An explicit comparison is made with previous theoretical results in the range n = 13-30: for n = 19, 22, 24, 25, 26, 29, 30 we locate a lower energy structure than previously reported. Sizes n = 32, 33 are studied here for the first time by an ab initio technique.

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Section: Introductionsupporting

confidence: 50%

“…55,56 Except for Al 33 + , which adopts a SF structure with C 2v point group, these structures are obtained by removing atoms from the perfect distorted decahedral structure of Al 36 . All the GM structures will be made freely available to other researchers through the web.…”

Section: -5mentioning

confidence: 99%

Structures and stabilities of Aln+, Aln, and Aln− (n=13–34) clusters

Aguado

López

2009

The Journal of Chemical Physics

103

105

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“…18 Similar structures were also found in the literature for aluminum clusters. 18,47 III.C. Structural Growth in Al 140-310 Clusters.…”

Section: Resultsmentioning

confidence: 99%

Growth Pattern of Truncated Octahedra in Al_N (N ≤ 310) Clusters

Shao

Cai

2009

J. Phys. Chem. A

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The growth sequence of aluminum clusters containing up to 310 atoms was studied. The interaction of aluminum atoms is modeled by the NP-B potential fitted by highly accurate electronic structure datum for aluminum clusters and nanoparticles. The putative global minimum structures of Al(2-310) clusters are obtained by dynamic lattice searching (DLS) and DLS with constructed cores (DLSc) method. Lower energy structures of Al(63) and Al(64) were found in comparison with the previously reported Al(2-65) clusters. In the optimized structures of Al(63-310), all clusters are identified as truncated octahedra (TO) except for five decahedral structures at Al(64), Al(72), Al(74), Al(76), and Al(101), four stacking fault face-centered cubic structures at Al(91), Al(99), Al(129), and Al(135), and one icosahedron at Al(147). Therefore, the structural transition from small clusters to bulk metal may occur around Al(65). At the same time, the results show that aluminum clusters adopt TO growth pattern, and the growth is found to be based on six complete TO at Al(38), Al(79), Al(116), Al(140), Al(201), and Al(260).

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“…The growth simulations of TO clusters have revealed the formation of stacking faults (Baletto et al, 2000a;Valkealahti and Manninen, 1998). Manninen et al (2003); Manninen and Manninen (2002) showed that clusters with stacking faults are obtained also in the global optimization on an fcc lattice with all possible (111) stacking faults allowed, in the case of different model potentials.…”

Section: Aluminum Clustersmentioning

confidence: 99%

Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects

Baletto¹,

Ferrando²

2005

Rev. Mod. Phys.

1,680

1,498

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The structural properties of free nanoclusters are reviewed. Special attention is paid to the interplay of energetic, thermodynamic and kinetic factors in the explanation of the clusters structures which are actually observed in the experiments. The review starts with a brief summary of the experimental methods for the production of free nanoclusters, and then proceeds with a guideline given by theoretical and simulation issues, always discussed in close connection with the experimental results. The energetic properties are treated first, evidencing general trends, describing the methods for modelling the interactions between the elementary cluster constituents, and for the global optimization on the cluster potential energy surface. After that, a chapter on cluster thermodynamics follows. The discussion includes the analysis of solid-solid structural transitions, and of melting with its size dependence. The last part is devoted to the growth kinetics of free nanoclusters, and treats the growth of isolated clusters and their coalescence. Several specific systems are analyzed.

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Close packing of clusters: Application toAl100

Cited by 17 publications

References 43 publications

Structures and stabilities of Aln+, Aln, and Aln− (n=13–34) clusters

Structures and stabilities of Aln+, Aln, and Aln− (n=13–34) clusters

Growth Pattern of Truncated Octahedra in Al_N (N ≤ 310) Clusters

Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects

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Close packing of clusters: Application toAl100

Cited by 17 publications

References 43 publications

Structures and stabilities of Aln+, Aln, and Aln− (n=13–34) clusters

Structures and stabilities of Aln+, Aln, and Aln− (n=13–34) clusters

Growth Pattern of Truncated Octahedra in AlN (N ≤ 310) Clusters

Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects

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Product

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Growth Pattern of Truncated Octahedra in Al_N (N ≤ 310) Clusters