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

Oliveira, Luiz F. L.; Tarrat, Nathalie; Cuny, Jérôme; Morillo, J.; Lemoine, Didier; Spiegelman, Fernand; Rapacioli, Mathias

doi:10.1021/acs.jpca.6b09292

Cited by 51 publications

(86 citation statements)

References 123 publications

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“…These energy differences per atom are of the same order of magnitude as difference between the energy of the fcc (face-centred cubic) Au and the metastable hcp (hexagonal close-packed) Au phases. [22][23][24][25][26] Moreover, the comparison between the calculated and the experimental optical spectra indicates that main absorption features, such as the broadening and the blue-shift of the characteristic Ag 29 peak (at 447 nm), of the experimental spectra result from the contributions of the diverse Au-doped isomers co-existing in the synthesized mixture.…”

Section: Introductionmentioning

confidence: 95%

Stability, electronic structure, and optical properties of protected gold-doped silver Ag_29−xAu_x (x = 0–5) nanoclusters

Juarez-Mosqueda

Malola

Häkkinen

2017

Phys. Chem. Chem. Phys.

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In this work, we used density functional theory (DFT) and linear response time-dependent DFT (LR-TDDFT) to investigate the stability, electronic structure, and optical properties of Au-doped [AgAu(BDT)(TPP)] nanoclusters (BDT: 1,3-benzenedithiol; TPP triphenylphosphine) with x = 0-5. The aim of this work is to shed light on the most favorable doped structures by comparing our results with previously published experimental data. The calculated relative energies, ranging between 0.8 and 10 meV per atom, indicate that several doped AgAu nanoclusters are likely to co-exist at room temperature. However, only the Au-doped [AgAu(BDT)(TPP)] nanoclusters that have direct bonding between Au dopants and phosphines display an enhancement in the electronic transitions at ∼450 nm. This agrees with the main spectral absorption features that have been experimentally reported for the mixture of Au-doped silver AgAu nanoclusters. In addition, the formation of the Au-TPP bond could prevent cluster degradation starting from the detachment of the phosphine molecules, since the Au-TPP bond is stronger by ∼0.4 eV than the analogous Ag-TPP one. Thus, the results presented here show the important role of Au-TPP bonding in determining the stability and optical properties of thiolate/phosphine-protected AgAu nanoclusters.

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Section: Introductionmentioning

confidence: 95%

Stability, electronic structure, and optical properties of protected gold-doped silver Ag_29−xAu_x (x = 0–5) nanoclusters

Juarez-Mosqueda

Malola

Häkkinen

2017

Phys. Chem. Chem. Phys.

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“…An alternative consists in running several simulations at different temperatures [168] and to allow for replica exchange (RE) between the latter following a Boltzmann criterion leading to Parallel Tempering (PT) schemes for MC [169] or MD [170,171]. In the context of DFTB, Parallel-Tempering schemes have appeared quite powerful in finding local minima for atomic and molecular clusters [172][173][174][175].…”

Section: Global Exploration Of the Energy Landscape And Dynamicsmentioning

confidence: 99%

“…DFTB has been used to investigate various clusters including sodium [262], ceria [295], cadmium sulfides [233,264], boron [166], silver and gold [155,157,165,172,173,[267][268][269][270][271][272], ZnO [273], molybdenum disulfide [274], iron [154,275] or nanodiamond [276,277]. In addition to the necessary work dedicated to specific DFTB parametrization for these systems [155,156,172,173,[268][269][270]278], a number of studies have been devoted to their structural characterisation [63,153,154,157,161,165,268,278]. Figure 3 illustrates examples of investigated structures for silver cluster Ag 561 [172].…”

Section: Clusters and Nanoparticlesmentioning

confidence: 99%

“…In addition to the necessary work dedicated to specific DFTB parametrization for these systems [155,156,172,173,[268][269][270]278], a number of studies have been devoted to their structural characterisation [63,153,154,157,161,165,268,278]. Figure 3 illustrates examples of investigated structures for silver cluster Ag 561 [172]. An interesting question is the evolution with size of the competition between ordered and disordered structures [157,165,173,272].…”

Section: Clusters and Nanoparticlesmentioning

confidence: 99%

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Density-functional tight-binding: basic concepts and applications to molecules and clusters

Spiegelman

Tarrat

Cuny

et al. 2020

Advances in Physics: X

Self Cite

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The scope of this article is to present an overview of the Density Functional based Tight Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and its standard formulation up to second order. It also addresses methodological developments such as third order expansion, inclusion of non-covalent interactions, schemes to solve the self-interaction error, implementation of long-range short-range separation, treatment of excited states via the time-dependent DFTB scheme, inclusion of DFTB in hybrid high-level/low level schemes (DFT/DFTB or DFTB/MM), fragment decomposition of large systems, large scale potential energy landscape exploration with molecular dynamics in ground or excited states, nonadiabatic dynamics. A number of applications are reviewed, focusing on -(i)-the variety of systems that have been studied such as small molecules, large molecules and biomolecules, bare or functionalized clusters, supported or embedded systems, and -(ii)-properties and processes, such as vibrational spectroscopy, collisions, fragmentation, thermodynamics or non-adiabatic dynamics. Finally outlines and perspectives are given. ARTICLE HISTORY

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“…Molecular dynamic (MD) progression is a computer recreation of physical developments of particles and atoms with regard to N-body reproduction [20]. The iotas and particles are permitted to collaborate for a timeframe, giving a perspective of the movement of the molecules.…”

Section: Wireless Communications and Mobile Computingmentioning

confidence: 99%

Augmenting High‐Performance Mobile Cloud Computations for Big Data in AMBER

Iqbal

Ali

Alfawair

et al. 2018

Wireless Communications and Mobile Computing

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Big data is an inspirational area of research that involves best practices used in the industry and academia. Challenging and complex systems are the core requirements for the data collation and analysis of big data. Data analysis approaches and algorithms development are the necessary and essential components of the big data analytics. Big data and high-performance computing emergent nature help to solve complex and challenging problems. High-Performance Mobile Cloud Computing (HPMCC) technology contributes to the execution of the intensive computational application at any location independently on laptops using virtual machines. HPMCC technique enables executing computationally extreme scientific tasks on a cloud comprising laptops. Assisted Model Building with Energy Refinement (AMBER) with the force fields calculations for molecular dynamics is a computationally hungry task that requires high and computational hardware resources for execution. The core objective of the study is to deliver and provide researchers with a mobile cloud of laptops capable of doing the heavy processing. An innovative execution of AMBER with force field empirical formula using Message Passing Interface (MPI) infrastructure on HPMCC is proposed. It is homogeneous mobile cloud platform comprising a laptop and virtual machines as processors nodes along with dynamic parallelism. Some processes can be executed to distribute and run the task among the various computational nodes. This task-based and databased parallelism is achieved in proposed solution by using a Message Passing Interface. Trace-based results and graphs will present the significance of the proposed method.

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

Abstract: International audienc

Cited by 51 publications

References 123 publications

Stability, electronic structure, and optical properties of protected gold-doped silver Ag_29−xAu_x (x = 0–5) nanoclusters

Stability, electronic structure, and optical properties of protected gold-doped silver Ag_29−xAu_x (x = 0–5) nanoclusters

Density-functional tight-binding: basic concepts and applications to molecules and clusters

Augmenting High‐Performance Mobile Cloud Computations for Big Data in AMBER

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

Abstract: International audienc

Cited by 51 publications

References 123 publications

Stability, electronic structure, and optical properties of protected gold-doped silver Ag29−xAux (x = 0–5) nanoclusters

Stability, electronic structure, and optical properties of protected gold-doped silver Ag29−xAux (x = 0–5) nanoclusters

Density-functional tight-binding: basic concepts and applications to molecules and clusters

Augmenting High‐Performance Mobile Cloud Computations for Big Data in AMBER

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Product

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Stability, electronic structure, and optical properties of protected gold-doped silver Ag_29−xAu_x (x = 0–5) nanoclusters

Stability, electronic structure, and optical properties of protected gold-doped silver Ag_29−xAu_x (x = 0–5) nanoclusters