A density functional study of bare and hydrogenated platinum clusters

Sebetci, Ali

doi:10.1016/j.chemphys.2006.09.037

Cited by 39 publications

(50 citation statements)

References 47 publications

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“…2) with a spin moment of 3.58 µ B having 173 meV higher energy than the global minimum. Previously we have identified this trapezoidal-type structure as the fifth low lying isomer [7]. However, in that study we have considered only its singlet and triplet states.…”

Section: Ptmentioning

confidence: 99%

“…In the recent theoretical calculations, we have studied bare and hydrogenated Pt n H m (n=1-5 m=0-2) clusters in a scalar-relativistic density functional theory (DFT) formalism [7]. A relevant literature can be found in the reference [7] for the previous experimental and theoretical investigations. In addition to them, Saenz et al [8] have worked on the interaction of Pt clusters with molecular oxygen.…”

Section: Introductionmentioning

confidence: 99%

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Does spin–orbit coupling effect favor planar structures for small platinum clusters?

Sebetci

2009

Phys. Chem. Chem. Phys.

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We have performed full-relativistic density functional theory calculations to study the geometry and binding energy of different isomers of free platinum clusters Pt n (n = 4 − 6) within the spin multiplicities from singlet to nonet. The spin-orbit coupling effect has been discussed for the minimum-energy structures, relative stabilities, vibrational frequencies, magnetic moments, and the highest occupied and lowest unoccupied molecular-orbital gaps. It is found in contrast to some of the previous calculations that 3-dimentional configurations are still lowest energy structures of these clusters, although spin-orbit effect makes some planar or quasi-planar geometries more stable than some other 3-dimentional isomers.

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Section: Ptmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Does spin–orbit coupling effect favor planar structures for small platinum clusters?

Sebetci

2009

Phys. Chem. Chem. Phys.

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“…[1][2][3][4] In contrast, despite platinum being much more widely used in catalysis than gold, there are no structural or spectroscopic characterizations of platinum clusters larger than the trimer. There have been significant theoretical efforts to investigate the structures of isolated platinum clusters, [5][6][7][8][9][10][11] but so far these are inconclusive, predicting different lowenergy structures. Here, we present a combined experimental and computational study of small platinum clusters to determine the structures of Pt + n (n = 3-5) and investigate what level of theory is necessary to treat these systems reliably.…”

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confidence: 99%

Communication: The structures of small cationic gas-phase platinum clusters

Harding

Kerpal

Rayner

et al. 2012

The Journal of Chemical Physics

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The structures of small platinum clusters \documentclass[12pt]{minimal}\begin{document}${\rm Pt}_{3-5}^+$\end{document} Pt 3−5+ are determined using far-infrared multiple photon dissociation spectroscopy of their argon complexes combined with density functional theory calculations. The clusters are found to have compact structures, and \documentclass[12pt]{minimal}\begin{document}${\rm Pt}_{4}^+$\end{document} Pt 4+ and \documentclass[12pt]{minimal}\begin{document}${\rm Pt}_{5}^+$\end{document} Pt 5+ already favor three-dimensional geometries, in contrast to a number of earlier predictions. Challenges in applying density functional theory to 3rd row transition metal clusters are addressed. Preliminary calculations suggest that the effects of spin-orbit coupling do not change the favoured lowest-energy isomers.

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“…65,66 The substitution of one Pt atom on Pt 3 by B gives rise to an isosceles triangle (C s , 2 A′). The effect of substituting one Pt atom by carbon is similar (the resultant spectroscopic state is C s , 1 A′).…”

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confidence: 99%

Alloying Pt Sub-nano-clusters with Boron: Sintering Preventative and Coke Antagonist?

2015

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Immobilized Pt clusters are interesting catalysts for dehydrogenation of alkanes. However, surface-deposited Pt clusters deactivate rapidly via sintering and coke deposition. The results reported here suggest that adding boron to oxide-supported Pt clusters could be a "magic bullet" against both means of deactivation. The model systems studied herein are pure and B-doped Pt clusters deposited on MgO(100). The nonstoichiometric boride cluster obtained via such alloying is found to anchor to the support via a covalent B−O bond, and the cluster-surface binding is much stronger than in the case of pure Pt clusters. Additionally, B introduces covalency to the intracluster bonding, leading to structural distortion and stabilization. The energy required to dissociate a Pt atom from a boride cluster is significantly larger than that of pure Pt clusters. These energetic arguments lead to the proposal that sintering via both Ostwald ripening and particle coalescence would be discouraged relative to pure Pt clusters. Finally, it is shown that the affinity to C also drops dramatically for borated clusters, discouraging coking and increasing the selectivity of potential cluster catalysts.

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A density functional study of bare and hydrogenated platinum clusters

Cited by 39 publications

References 47 publications

Does spin–orbit coupling effect favor planar structures for small platinum clusters?

Does spin–orbit coupling effect favor planar structures for small platinum clusters?

Communication: The structures of small cationic gas-phase platinum clusters

Alloying Pt Sub-nano-clusters with Boron: Sintering Preventative and Coke Antagonist?

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