Bulk fragment and tubelike structures of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi>Au</mml:mi><mml:mi>N</mml:mi></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mo>(</mml:mo><mml:mi>N</mml:mi><mml:mo>=</mml:mo><mml:mn>2</mml:mn><mml:mtext>−</mml:mtext><mml:mn>26</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:math>

Fa, Wei; Luo, Chuanfu; Dong, Jianji

doi:10.1103/physrevb.72.205428

Cited by 107 publications

(64 citation statements)

References 26 publications

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“…The planar structures obtained for the global minima of Au N (N = 11-13 and 15) clusters agree with the findings of Fa et al [63] concerning Au 11 and Au 12 . However, a difference is observed for Au 13 and Au 15 , which are predicted to be 3D by Fa.…”

Section: Au Clusterssupporting

confidence: 81%

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Application of a parallel genetic algorithm to the global optimization of medium-sized Au–Pd sub-nanometre clusters

2018

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Abstract. To contribute to the discussion of the high activity and reactivity of Au-Pd system, we have adopted the BPGA-DFT approach to study the structural and energetic properties of medium-sized AuPd sub-nanometre clusters with 11-18 atoms. We have examined the structural behaviour and stability as a function of cluster size and composition. The study suggests 2D-3D crossover points for pure Au clusters at 14 and 16 atoms, whereas pure Pd clusters are all found to be 3D. For Au-Pd nanoalloys, the role of cluster size and the influence of doping were found to be extensive and non-monotonic in altering cluster structures. Various stability criteria (e.g. binding energies, second differences in energy, and mixing energies) are used to evaluate the energetics, structures, and tendency of segregation in sub-nanometre Au-Pd clusters. HOMO-LUMO gaps were calculated to give additional information on cluster stability and a systematic homotop search was used to evaluate the energies of the generated global minima of monosubstituted clusters and the preferred doping sites, as well as confirming the validity of the BPGA-DFT approach.

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Section: Au Clusterssupporting

confidence: 81%

“…The nearest low-lying isomer to our 2D Au 13 global minimum is predicted to be 3D, with an energy 0.5 eV higher than the GM. The lowest-energy structures of Au 14 shows flattened cage structures, as previously reported [63,64]. The competitive isomer for the 3D GM of Au 14 (C 2v ) is also 3D (C 2v ), with a relative energy of only 9 meV.…”

Section: Au Clustersmentioning

confidence: 49%

Application of a parallel genetic algorithm to the global optimization of medium-sized Au–Pd sub-nanometre clusters

2018

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“…[20] Some larger clusters were also investigated, [21][22][23][24][25][26][27] although prediction of the global minimum becomes increasingly difficult as the cluster size increases. [28] Nevertheless, Pyykkö showed, by DFT and MP2 calculations, that Au 72 may exhibit a stable hollow cage structure and can be characterized as an I-symmetric ' 'golden Fullerene.'…”

Section: Introductionmentioning

confidence: 99%

The stability of small helical gold nanorods: A relativistic density functional study

et al. 2011

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Multistrand 7-1 helical Au(24), Au(32), and Au(40) structures with three, four, and five gold atoms in the central strand and 21, 28, and 35 gold atoms in the coaxial tube are investigated using relativistic density functional theory. We demonstrate that these helical gold nanorods are stable structures with a rather large HOMO-LUMO gap, a large binding energy per atom, a very large vertical dissociation energy, and an extremely large electron affinity. On the basis of the atomic charges and the nature of the frontier orbitals, they are also expected to have strong selective reactivity toward electrophiles and nucleophiles. Furthermore, we show that these helical Au(n) structures and, in particular, the helical Au(40) structure are competitive energetically and chemically with respect to alternate cage and compact Au(n) structures. We consider two fragmentations of the helical Au(40) structure and perform a density of states analysis to examine both charge transfer and electronic polarization.

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“…Generally, the determination of lowest-energy structures of clusters can help us understand many chemical and physical properties of real clusters [1][2][3]. However, these problems are usually nondeterministic polynomial-time hard (NP-hard) due to the fact that the configuration space grows exponentially with the cluster size.…”

Section: Introductionmentioning

confidence: 99%

Prediction of the lowest energy configuration for Lennard-Jones clusters

Lai

Huang

2011

Sci. China Chem.

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Based on the work of previous researchers, a new unbiased optimization algorithm-the dynamic lattice searching method with two-phase local search and interior operation (DLS-TPIO) -is proposed in this paper. This algorithm is applied to the optimization of Lennard-Jones (LJ) clusters with N = 2-650, 660, and 665-680. For each case, the putative global minimum reported in the Cambridge Cluster Database (CCD) is successfully found. Furthermore, for LJ 533 and LJ 536 , the potential energies obtained in this study are superior to the previous best results. In DLS-TPIO, a combination of the interior operation, two-phase local search method and dynamic lattice searching method is adopted. At the initial stage of the optimization, the interior operation reduces the energy of the cluster, and gradually makes the configuration ordered by moving some surface atoms with high potential energy to the interior of the cluster. Meanwhile, the two-phase local search method guides the search to the more promising region of the configuration space. In this way the success rate of the algorithm is significantly increased. At the final stage of the optimization, in order to decrease energy of the cluster further, the positions of surface atoms are further optimized by using the dynamic lattice searching method. In addition, a simple new method to identify the central atom of icosahedral configurations is also presented. DLS-TPIO has higher computing speed and success rates than some well-known unbiased optimization methods in the literature. global optimization, Lennard-Jones clusters, interior operation, two-phase local search, dynamic lattice searching

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Bulk fragment and tubelike structures ofAuN(N=2−26)

Cited by 107 publications

References 26 publications

Application of a parallel genetic algorithm to the global optimization of medium-sized Au–Pd sub-nanometre clusters

Application of a parallel genetic algorithm to the global optimization of medium-sized Au–Pd sub-nanometre clusters

The stability of small helical gold nanorods: A relativistic density functional study

Prediction of the lowest energy configuration for Lennard-Jones clusters

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