Structural Insights into 19-Atom Pd/Pt Nanoparticles: A Computational Perspective

Borbón-González, Dora J.; Pacheco-Contreras, Rafael; Posada-Amarillas, Álvaro; Schön, J. Christian; Johnston, Roy L.; Montejano‐Carrizales, J.M.

doi:10.1021/jp904518e

Cited by 22 publications

(15 citation statements)

References 39 publications

(54 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…A more detailed description of different doping at 19 atoms could be found elsewhere. 26,43 Very interestingly and for the first time, we have found that, after a BFGS optimization, a pure platinum nanoparticle of 17 atoms preferentially adopts a cage structure, with an internal cavity of roughly 4.5 A ˚, as shown in Fig. 3.…”

Section: Resultsmentioning

confidence: 85%

Oxygen adsorption on small PtNi nanoalloys

Paola

Baletto

2011

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

The adsorption of an oxygen molecule on nanoclusters of Pt and PtNi, in the size range between 13 and 55 atoms, has been studied using first-principle simulations. The structures have been obtained as a function of size and chemical composition of the clusters by means of the parallel excitable-walkers basin hopping method. O(2) preferentially adsorbs along the edge between two (111) facets due to a massive distortion of the Pt-Pt bond length. This bond elongation favours the adsorption in such a way that the binding energy of oxygen on a pure 55-atom cluster is still twice the value on the clean Pt(111). On the other hand, on 55-Pt(shell)Ni(core) nanoparticles, the O(2) binding energy is slightly lower than on Pt(111), because nickel core inhibits the stretching of the Pt-bond because of their size mismatch. However, as soon as its concentration is increased, Ni appears at the surface and its oxyphilic nature contributes to bind the oxygen molecule stronger.

show abstract

Section: Resultsmentioning

confidence: 85%

Oxygen adsorption on small PtNi nanoalloys

Paola

Baletto

2011

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

“…34 However, the BLJ model is not representative of metallic bonding, and most works on bimetallic nanoalloys have been restricted to transition metals. [21][22][23][25][26][27][28][29][30][31][32] From a fundamental point of view, it is a good idea to analyze the structural trends in metallic nanoalloys formed by combining two alkali metals. Pure alkali clusters have been instrumental in our present understanding of metal cluster properties, 35,36 and their mixtures might play a similar role in nanoalloy physics.…”

Section: Introductionmentioning

confidence: 99%

Structure determination in 55-atom Li–Na and Na–K nanoalloys

Aguado

López

2010

The Journal of Chemical Physics

View full text Add to dashboard Cite

The structure of 55-atom Li-Na and Na-K nanoalloys is determined through combined empirical potential ͑EP͒ and density functional theory ͑DFT͒ calculations. The potential energy surface generated by the EP model is extensively sampled by using the basin hopping technique, and a wide diversity of structural motifs is reoptimized at the DFT level. A composition comparison technique is applied at the DFT level in order to make a final refinement of the global minimum structures. For dilute concentrations of one of the alkali atoms, the structure of the pure metal cluster, namely, a perfect Mackay icosahedron, remains stable, with the minority component atoms entering the host cluster as substitutional impurities. At intermediate concentrations, the nanoalloys adopt instead a core-shell polyicosahedral ͑p-Ih͒ packing, where the element with smaller atomic size and larger cohesive energy segregates to the cluster core. The p-Ih structures show a marked prolate deformation, in agreement with the predictions of jelliumlike models. The electronic preference for a prolate cluster shape, which is frustrated in the 55-atom pure clusters due to the icosahedral geometrical shell closing, is therefore realized only in the 55-atom nanoalloys. An analysis of the electronic densities of states suggests that photoelectron spectroscopy would be a sufficiently sensitive technique to assess the structures of nanoalloys with fixed size and varying compositions.

show abstract

“…58 The specific details of the GA we have adopted 56 and the descriptions of previous applications can be found elsewhere. 26,46,59 2.3 The threshold energy method 2.3.1 Description of method. In order to survey the PES of Pd 12 Pt 1 , we have used the threshold method.…”

Section: The Genetic Algorithmmentioning

confidence: 99%

Determination of the energy landscape of Pd12Pt1 using a combined genetic algorithm and threshold energy method

et al. 2013

Self Cite

View full text Add to dashboard Cite

In this work we present a thorough exploration of the potential energy surface (PES) of Pd-Pt bimetallic nanoparticles at the specific composition Pd 12 Pt 1 , using the combination of a genetic algorithm and the threshold method for global optimization and exploration of the barrier structure, employing the semiempirical Gupta many-body potential for modeling the interatomic interactions. The structural and energetic analysis of Pd 12 Pt 1 nanoparticles, including binding energies (E b ), symmetries and commonneighbor analysis (CNA) allowed us to identify a large set of representative structures of local minima, with an icosahedral motif found to be the putative global minimum for Pd 12 Pt 1 . A detailed study of the icosahedral motif was carried out by an exhaustive exploration of low energy isomers, in order to understand qualitatively structural interconversion. 2-D tree (disconnectivity) graphs are plotted to map the structures of minima on the PES of Pd 12 Pt 1 . DFT calculations were performed on representative structures to establish the energetic hierarchy and structural stability. 5-088,

show abstract

Structural Insights into 19-Atom Pd/Pt Nanoparticles: A Computational Perspective

Cited by 22 publications

References 39 publications

Oxygen adsorption on small PtNi nanoalloys

Oxygen adsorption on small PtNi nanoalloys

Structure determination in 55-atom Li–Na and Na–K nanoalloys

Determination of the energy landscape of Pd12Pt1 using a combined genetic algorithm and threshold energy method

Contact Info

Product

Resources

About