Optical Absorption of Small Palladium‐Doped Gold Clusters

Kaydashev, V. E.; Ferrari, Piero; Heard, Christopher J.; Janssens, Ewald; Johnston, Roy L.; Lievens, Peter

doi:10.1002/ppsc.201600036

Cited by 24 publications

(24 citation statements)

References 61 publications

(148 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…However, even the optimisation of gas-phase structures is not a trivial task. There is usually little energy separation between many competitive isomers of metallic clusters [25], which may explain the challenges that face experimentalists in determining the preferred isomer [26,27]. In addition, charge-neutral clusters are more difficult to investigate experimentally compared with anions and cations, as most characterizations rely on mass spectrometry measurements, which creates a clear difficulty in separating and probing different size of neutral clusters [28,29].…”

Section: Introductionmentioning

confidence: 99%

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

2018

Self Cite

View full text Add to dashboard Cite

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.

show abstract

Section: Introductionmentioning

confidence: 99%

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

2018

Self Cite

View full text Add to dashboard Cite

show abstract

“…So far, the whole spectrum in this energy range has been assigned to the rhombic isomer only because this isomer is energetically preferred and its calculated vertical transitions roughly match the positions and relative intensities of the observed bands (Figure ). Only one transition (feature F at 3.5 eV, outside of the range presented here) was discussed to possibly stem from the Y isomer ,,. Further indications for the presence of the Y isomer are found in our new high‐resolution spectrum: 1) The peaks resolved in feature B have different widths related to different lifetime and/or rotational substructure, thus, different peak widths are indicative of different excited states and/or isomers; 2) Feature D shows a smooth increase in intensity, followed by four sharper sub‐features of equal width (ca.…”

Section: Figurementioning

confidence: 99%

Optical Spectroscopy of the Au₄⁺ Cluster: The Resolved Vibronic Structure Indicates an Unexpected Isomer

2019

View full text Add to dashboard Cite

Knowledge of the geometric and electronic structure of gold clusters and nanoparticles is vital for understanding their catalytic and photochemical properties at the molecular level. In this study,w er eport the vibronic optical photodissociation spectrum of cold and mass-selected Au 4 + clusters measured at aresolution high enough to allowfor comparison with Franck-Condon simulations of the excited state transitions based on time-dependent density functional theory calculations.T he three vibrational frequencies identified for the lowest-lying optically accessible excited state at 2.17 eV stem from the Y-shaped isomer (C 2v )and not from the rhombic isomer (D 2h )c onsidered to be the ground state structure of Au 4 + .T his study demonstrates that an analysis of lowresolution electronic spectra by calculations of vertical transitions alone is not sufficient for areliable isomer assignment of such metal clusters.

show abstract

“…All geometries were optimized with the LC-BLYP exchange-correlation functional and the extensive Def2-TZVPP basis set [46]. Long-range corrections in Generalized Gradient Approximation (GGA) functionals have been shown to perform well in Pd and Ag doped Au clusters [14,33,35]. In addition, other DFT functionals have been tested, including the GGA PBE, meta-GGA TPSS, and the hybrid B3LYP.…”

Section: Theoretical Calculationsmentioning

confidence: 99%

Relative Stability of Small Silver, Platinum, and Palladium Doped Gold Cluster Cations

Ferrari

Janssens

2019

Applied Sciences

Self Cite

View full text Add to dashboard Cite

The stability patterns of single silver, platinum, and palladium atom doped gold cluster cations, MAuN−1+ (M = Ag, Pt, Pd; N = 3–6), are investigated by a combination of photofragmentation experiments and density functional theory calculations. The mass spectra of the photofragmented clusters reveal an odd-even pattern in the abundances of AgAuN−1+, with local maxima for clusters containing an even number of valence electrons, similarly to pure AuN+. The odd-even pattern, however, disappears upon Pt and Pd doping. Computed dissociation energies agree well with the experimental findings for the different doped clusters. The effect of Ag, Pt, and Pd doping is discussed on the basis of an analysis of the density of states of the N = 3–5 clusters. Whereas Ag delocalizes its 5s valence electron in all sizes, this process is size-specific for Pt and Pd.

show abstract

Optical Absorption of Small Palladium‐Doped Gold Clusters

Abstract: different from those of bulk materials. [6]

Cited by 24 publications

References 61 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

Optical Spectroscopy of the Au₄⁺ Cluster: The Resolved Vibronic Structure Indicates an Unexpected Isomer

Relative Stability of Small Silver, Platinum, and Palladium Doped Gold Cluster Cations

Contact Info

Product

Resources

About

Optical Absorption of Small Palladium‐Doped Gold Clusters

Abstract: different from those of bulk materials. [6]

Cited by 24 publications

References 61 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

Optical Spectroscopy of the Au4+ Cluster: The Resolved Vibronic Structure Indicates an Unexpected Isomer

Relative Stability of Small Silver, Platinum, and Palladium Doped Gold Cluster Cations

Contact Info

Product

Resources

About

Optical Spectroscopy of the Au₄⁺ Cluster: The Resolved Vibronic Structure Indicates an Unexpected Isomer