Shells of atoms

Martin, T. P.

doi:10.1016/0370-1573(95)00083-6

Cited by 624 publications

(471 citation statements)

References 73 publications

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“…The triangulated polyhedral structures of the Al 7 -Al 80 global minima are illustrated in This is consistent with Martin's experimental study [51] with the exceptions of the 40-, 51-, and 75 corresponding to truncated octahedron, twinned truncated octahedron, uncentred icosahedra [58], and some other three fcc structures, respectively.…”

Section: A Aluminium Clusterssupporting

confidence: 88%

“…In these model potential studies carried out by random search, simulated annealing or genetic algorithms, Al clusters are described by an empirical many-body potential [34], two-plus-three body Murrell-Mottram potential [35,36,37], Gupta [38] or Sutton-Chen [39] potentials. Similarly, the experimental studies on Al clusters [40,41,42,43,44,45,46,47,48,49,50,51] go back to the middle of the 1980s. It is known that while the electronic factors determine cluster stability for alkali metal clusters [52], packing and surface energy effects dominate on the structure of alkaline earth elements, such as calcium and strontium [51].…”

Section: A Aluminium Clustersmentioning

confidence: 96%

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Global minima of Al_N, Au_Nand Pt_N,N⩽ 80, clusters described by the Voter–Chen version of embedded-atom potentials

Sebetci

Güvenç

2005

Modelling Simul. Mater. Sci. Eng.

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Using the basin-hopping Monte Carlo minimization approach we report the global minima for aluminium, gold and platinum metal clusters modelled by the Voter-Chen version of the embeddedatom model potential containing up to 80 atoms. The virtue of the Voter-Chen potentials is that they are derived by fitting to experimental data of both diatomic molecules and bulk metals simultaneously. Therefore, it may be more appropriate for a wide range of the size of the clusters. This is important since almost all properties of the small clusters are size dependent. The results show that the global minima of the Al, Au and Pt clusters have structures based on either octahedral, decahedral, icosahedral or a mixture of decahedral and icosahedral packing. The 54-atom icosahedron without a central atom is found to be more stable than the 55-atom complete icosahedron for all of the elements considered in this work. The most of the Al global minima are identified as some fcc structures and many of the Au global minima are found to be some low symmetric structures, which are both in agreement with the previous experimental studies.

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Section: A Aluminium Clusterssupporting

confidence: 88%

Section: A Aluminium Clustersmentioning

confidence: 96%

Global minima of Al_N, Au_Nand Pt_N,N⩽ 80, clusters described by the Voter–Chen version of embedded-atom potentials

Sebetci

Güvenç

2005

Modelling Simul. Mater. Sci. Eng.

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“…So, they are expected to display high symmetry and further to consist of shells of atoms specific for the respective symmetry (Martin 1996). Clusters consisting of complete shells only are said to be of 'magic atom numbers'.…”

Section: Geometric and Electronic Shells (A) Geometric Shells And Magmentioning

confidence: 99%

Quantum chemical treatments of metal clusters

Weigend

Ahlrichs

2010

Phil. Trans. R. Soc. A.

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This work focuses on finding and rationalizing the building principles of clusters with approximately 300 atoms of different types of metals: main group elements (Al, Sn), alkaline earth metals (Mg), transition metals (Pd) and clusters consisting of two different elements (Ir and Pt). Two tools are inevitable for this purpose: (i) quantum chemical methods that are able to treat a given cluster with both sufficient accuracy and efficiency and (ii) algorithms that are able to systematically scan the (3n−6)-dimensional potential surface of an n-atomic cluster for promising isomers. Currently, the only quantum chemical method that can be applied to metal clusters is density functional theory (DFT). Other methods either do not account for the multi-reference character of metal clusters or are too expensive and thus can be applied only to clusters of very few atoms, which usually is not sufficient for studying the building principles. The accuracy of DFT is not known a priori, but extrapolations to bulk values from calculated series of data show satisfying agreement with experimental data. For scans of the potential surface, simulated annealing techniques or genetic algorithms were used for the smaller clusters (approx. 20-30 atoms), and for the larger clusters considerations were restricted to selected packings and shapes. For the mixed-metallic clusters, perturbation theory turned out to be efficient and successful for finding the most promising distributions of the two atom types at the different sites.

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“…These numbers are referred to as 'geometric magic numbers' due to their higher stability, as a consequence of their completed, perfect surfaces. Clusters of 14 or 146 atoms will have an ad-atom or a defect, respectively, and this can, along the lines of the arguments previously given around surface stability, destabilise the entire cluster in a disproportionately effective manner [17,18]. Other forms of geometric packing, such as those based on lattices of cubic symmetry, can also be preferred and lead to similarly stable 'magic numbers' albeit at sizes that differ from the icosahedral ones.…”

Section: Finite Size Effectsmentioning

confidence: 93%

Cluster melting: new, limiting, and liminal phenomena

Gaston

2018

Advances in Physics: X

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The thermodynamic behaviour of clusters and nanoscale structures is both a challenge to the statistical basis of the theory, and of paramount importance to experiment. In this review, the competing influences that determine the melting temperature and behaviour of small atomic clusters is discussed, with reference to both experiment and theory. The liminal spaces between solid and liquid, the non-scaling and scaling regimes, and the metallic and non-metallic states are discussed, and presented as a primary cause of the emergence of new phenomena. Particular emphasis is given to recent theoretical work that combines each of these liminal regions and enables, through first principles calculations of dynamic atomic interactions in Born Oppenheimer molecular dynamics, the explanation of greater than bulk melting temperatures in certain atomic cluster systems. Some perspective is also given on the important questions in nanoscale thermodynamics that remain to be addressed. ARTICLE HISTORY

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Shells of atoms

Cited by 624 publications

References 73 publications

Global minima of Al_N, Au_Nand Pt_N,N⩽ 80, clusters described by the Voter–Chen version of embedded-atom potentials

Global minima of Al_N, Au_Nand Pt_N,N⩽ 80, clusters described by the Voter–Chen version of embedded-atom potentials

Quantum chemical treatments of metal clusters

Cluster melting: new, limiting, and liminal phenomena

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Shells of atoms

Cited by 624 publications

References 73 publications

Global minima of AlN, AuNand PtN,N⩽ 80, clusters described by the Voter–Chen version of embedded-atom potentials

Global minima of AlN, AuNand PtN,N⩽ 80, clusters described by the Voter–Chen version of embedded-atom potentials

Quantum chemical treatments of metal clusters

Cluster melting: new, limiting, and liminal phenomena

Contact Info

Product

Resources

About

Global minima of Al_N, Au_Nand Pt_N,N⩽ 80, clusters described by the Voter–Chen version of embedded-atom potentials

Global minima of Al_N, Au_Nand Pt_N,N⩽ 80, clusters described by the Voter–Chen version of embedded-atom potentials