Magnetic doping of the golden cage cluster<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>M</mml:mi><mml:mo>@</mml:mo><mml:msubsup><mml:mrow><mml:mtext>Au</mml:mtext></mml:mrow><mml:mrow><mml:mn>16</mml:mn></mml:mrow><mml:mo>−</mml:mo></mml:msubsup></mml:mrow></mml:math>(<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>M</mml:mi><mml:mo>=</mml:mo><mml:mtext>Fe</mml:mtext></mml:mrow></mml:math>,Co,Ni)

Wang, Lei Ming; Bai, Jaeil; Lechtken, Anne; Huang, Wei; Schooss, Detlef; Kappes, Manfred M.; Zeng, Xiao Cheng; Wang, Lai Sheng

doi:10.1103/physrevb.79.033413

Cited by 89 publications

(54 citation statements)

References 40 publications

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“…In addition, several heteroatomic clusters have been studied using BH-DFT. Generally, FP-BH studies have been used to investigate the influence of a single main-group element, [176] transition metal, [177,208]22 or a few sulfur [175] atoms on the geometric and electronic structure of Au clusters. A little different and, from a chemical point of view, more instructive, is the case study by Gao et al [174] moiety.…”

Section: Basin Hoppingmentioning

confidence: 99%

Global optimization of clusters using electronic structure methods

Heiles

Johnston

2013

Int J of Quantum Chemistry

198

191

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Over the past decade, there has been a significant growth in the development and application of methods for performing global optimization (GO) of cluster and nanoparticle structures using first-principles electronic structure methods coupled to sophisticated search algorithms. This has in part been driven by the desire to avoid the use of empirical potentials (EPs), especially in cases where no reliable potentials exist to guide the search toward reasonable regions of configuration space. This has been facilitated by improvements in the reliability of the search algorithms, increased efficiency of the electronic structure methods, and the development of faster, multiprocessor high-performance computing architectures. In this review, we give a brief overview of GO algorithms, though concentrating mainly on genetic algorithm and basin hopping techniques, first in combination with EPs. The major part of the review then deals with details of the implementation and application of these search methods to allow exploration for global minimum cluster structures directly using electronic structure methods and, in particular, density functional theory. Example applications are presented, ranging from isolated monometallic and bimetallic clusters to molecular clusters and ligated and surface supported metal clusters. Finally, some possible future developments are highlighted.

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Section: Basin Hoppingmentioning

confidence: 99%

Global optimization of clusters using electronic structure methods

Heiles

Johnston

2013

Int J of Quantum Chemistry

198

191

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“…[29][30][31][32] A number of MAu 16 + species with 18 valence electrons have been shown to exhibit higher stability and may assume M @Au 16 + type of cage structures. These species and magnetic doping of the golden cages 33 are being actively pursued in our laboratories.…”

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confidence: 99%

Tuning the electronic properties of the golden buckyball by endohedral doping: M@Au16− (M=Ag,Zn,In)

Wang

Pal

Huang

et al. 2009

The Journal of Chemical Physics

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The golden Au16− cage is doped systematically with an external atom of different valence electrons: Ag, Zn, and In. The electronic and structural properties of the doped clusters, MAu16− (M=Ag,Zn,In), are investigated by photoelectron spectroscopy and theoretical calculations. It is observed that the characteristic spectral features of Au16−, reflecting its near tetrahedral (Td) symmetry, are retained in the photoelectron spectra of MAu16−, suggesting endohedral structures with little distortion from the parent Au16− cage for the doped clusters. Density functional calculations show that the endohedral structures of M@Au16− with Td symmetry are low-lying structures, which give simulated photoelectron spectra in good agreement with the experiment. It is found that the dopant atom does not significantly perturb the electronic and atomic structures of Au16−, but simply donate its valence electrons to the parent Au16− cage, resulting in a closed-shell 18-electron system for Ag@Au16−, a 19-electron system for Zn@Au16− with a large energy gap, and a 20-electron system for In@Au16−. The current work shows that the electronic properties of the golden buckyball can be systematically tuned through doping.

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“…Photoelectron spectroscopic studies have focused on the structures of anionic gold cages of 12 atoms doped with W and Mo, [39] V, Nb, and Ta, [40] anionic gold cages of 16 and 17 atoms doped with Cu, [41] and anionic cages of 16 gold atoms doped with Fe, Co, Ni, Ag, Zn, In, [42,43] and the maingroup elements Si, Ge, and Sn. [22] For Au 16 species doped with Fe, Co, and Ni, detailed structural information was obtained with trapped-ion electron diffraction.…”

Section: Introductionmentioning

confidence: 99%

Far‐Infrared Spectra of Yttrium‐Doped Gold Clusters Au_nY (n=1–9)

Claes

Gruene

et al. 2010

ChemPhysChem

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The geometric, spectroscopic, and electronic properties of neutral yttrium-doped gold clusters Au(n)Y (n=1-9) are studied by far-infrared multiple photon dissociation (FIR-MPD) spectroscopy and quantum chemical calculations. Comparison of the observed and calculated vibrational spectra allows the structures of the isomers present in the molecular beam to be determined. Most of the isomers for which the IR spectra agree best with experiment are calculated to be the energetically most stable ones. Attachment of xenon to the Au(n)Y cluster can cause changes in the IR spectra, which involve band shifts and band splittings. In some cases symmetry changes, as a result of the attachment of xenon atoms, were also observed. All the Au(n)Y clusters considered prefer a low spin state. In contrast to pure gold clusters, which exhibit exclusively planar lowest-energy structures for small sizes, several of the studied species are three-dimensional. This is particularly the case for Au(4)Y and Au(9)Y, while for some other sizes (n=5, 8) the 3D structures have an energy similar to that of their 2D counterparts. Several of the lowest-energy structures are quasi-2D, that is, slightly distorted from planar shapes. For all the studied species the Y atom prefers high coordination, which is different from other metal dopants in gold clusters.

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Magnetic doping of the golden cage clusterM@Au16−(M=Fe,Co,Ni)

Cited by 89 publications

References 40 publications

Global optimization of clusters using electronic structure methods

Global optimization of clusters using electronic structure methods

Tuning the electronic properties of the golden buckyball by endohedral doping: M@Au16− (M=Ag,Zn,In)

Far‐Infrared Spectra of Yttrium‐Doped Gold Clusters Au_nY (n=1–9)

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Magnetic doping of the golden cage clusterM@Au16−(M=Fe,Co,Ni)

Cited by 89 publications

References 40 publications

Global optimization of clusters using electronic structure methods

Global optimization of clusters using electronic structure methods

Tuning the electronic properties of the golden buckyball by endohedral doping: M@Au16− (M=Ag,Zn,In)

Far‐Infrared Spectra of Yttrium‐Doped Gold Clusters AunY (n=1–9)

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Far‐Infrared Spectra of Yttrium‐Doped Gold Clusters Au_nY (n=1–9)