Geometric structure of silver clusters with and without adsorbed Cl and Hg

Dhillon, Harneet Kaur; Fournier, René

doi:10.1016/j.comptc.2013.06.007

Cited by 15 publications

(14 citation statements)

References 66 publications

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“…Moreover, the assignment of TIED data strongly confirmed the presence of icosahedron-core isomers, but hardly allowed for specific isomer discrimination. Let us also note the recent DFT calculations by Dhillon et al [27] and Chen et al [28], which, despite the use of the same TPSS functional, find di↵erent results for Ag 20 . Indeed, the lowest isomer of Dhillon is based on an icosahedral pattern, while that of Chen et al…”

Section: Neutral Aumentioning

confidence: 87%

“…A variety of experimental and computational methods have thus been used to predict their structures in their neutral or charged states i.e. Ag ,0,+ n and Au ,0,+ n [23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48].…”

Section: Introductionmentioning

confidence: 99%

“…Among others, the structure of noble metal clusters has now become a very topical theme with the possibility of monitoring directly their structural behaviors via STEM imaging [49]. For the medium-size silver and gold clusters with 20 and 55 atoms, the presently known structures are issued from either theoretical studies or studies coupling experimental characterization with DFT calculations [27,28,39,50,51,52,53]. However, to the best of our knowledge, no full DFT exploration of the potential energy surface (PES) of such clusters is mentioned in the literature.…”

Section: Introductionmentioning

confidence: 99%

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Global optimization of neutral and charged 20- and 55-atom silver and gold clusters at the DFTB level

Tarrat

Rapacioli

Cuny

et al. 2017

Computational and Theoretical Chemistry

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The global optimization of metallic clusters is an important topic because nanoclusters exhibit structure-dependent properties. In this paper, we present a global optimization study of Ag 20 , Au 20 , Ag 55 and Au 55 in their neutral and charge states (-1, 0, +1) conducted using a Parallel-Tempering Molecular Dynamics algorithm at the DFTB level without pre-screening. For Au 20 , Ag 20 and their ions, the present DFTB low energy structures are in good agreement with previously published calculations and experimental data. In the case of Ag 55 and Au 55 , the present study is consistent with photo-electron detachment experiments suggesting highly symmetric icosahedral structures for silver and more disordered morphologies for gold. The present results are also compatible with trapped ion electron di↵raction experiments and calculations for Ag + 55 and Ag 55. We report low-energy isomers of Au 55 exhibiting cavities below their external shell. This work quantitatively confirms the relevance of DFTB for structure calculation of noble metal clusters. Furthermore, it also demonstrates the feasibility of global optimization using DFTB, without pre-screening through classical potential, for sizes up to a few tens of atoms and for di↵erent charge states.

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Section: Neutral Aumentioning

confidence: 87%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Global optimization of neutral and charged 20- and 55-atom silver and gold clusters at the DFTB level

Tarrat

Rapacioli

Cuny

et al. 2017

Computational and Theoretical Chemistry

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“…Another example is Ag 20 , for which recent publications still propose different structure orderings. 27,32 Force fields, generally based on manybody potentials, 52−58 allow for global structural investigations of metal clusters with N as large as a few hundred particles 59−66 and local minimization investigations of systems up to several thousands (tens of thousands) particles. 67−69 However, they do not allow us to describe electronic properties such as ionization, electron attachment, or Jahn−Teller effects.…”

Section: ■ Introductionmentioning

confidence: 99%

Benchmarking Density Functional Based Tight-Binding for Silver and Gold Materials: From Small Clusters to Bulk

Oliveira¹,

Tarrat

Cuny³

et al. 2016

J. Phys. Chem. A

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“…Another possible method to stabilize (sub)nanometer clusters and control their size distribution is to passivate them with (organic) ligands. 10 Passivation of the cluster can lead to two types of cluster–ligand complexes depending on the strength of the cluster–ligand interaction and cluster/ligand concentration: 62 (i) a simple association complex of the ligand with the cluster's global minimum (GM) (or few low-energy isomers), or (ii) a cluster–ligand complex with weak topological similarities to the cluster's gas-phase GM. The former type is amenable to a two-phase GO procedure.…”

Section: Global Optimizationmentioning

confidence: 99%