Structural and electronic properties of submonolayer-thick Sn films on Ru(0001)

Topolnicki, Rafał; Kucharczyk, R.

doi:10.1016/j.apsusc.2014.12.157

Cited by 6 publications

(8 citation statements)

References 39 publications

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“…The latter structure is significantly stabilized by 0.55 eV per Sn atom. Note that these structural models solely demonstrate that Sn cannot form ordered structures with all Sn atoms in the preferred hcp site, in agreement with the found reconstructions and three-dimensional growth beyond coverages of 1/2 ML. − A full exploration of structural models for structures with such high Sn content would be required to fully understand this regime.…”

Section: Resultssupporting

confidence: 65%

“…This is due to significant X–X interactions that occur for coverages beyond 1/4 ML. In fact, it is known that Sn starts to form reconstructions for coverages ≥1/2 ML on top of ruthenium. − We observe that the formation energy of Sn adatoms at coverages of 1/9–1/4 ML is almost constant. Thus, a coverage of 1/4 ML appears to be the threshold for isolated Sn adsorption.…”

Section: Resultsmentioning

confidence: 68%

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Influence of Impurity Atoms on Hydrogen Diffusion into Ruthenium

Gebhardt

Urban

2022

J. Phys. Chem. C

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Ruthenium is considered as a promising protection layer to prevent the penetration of small atoms such as hydrogen into the underlying material. However, hydrogen is known to be able to penetrate ruthenium films under certain conditions and it has been hypothesized that impurity atoms, such as Sn, could play a major role in this process, decreasing the barrier of diffusion into the material for incoming hydrogen. We demonstrate that this is not the case for low-to-medium coverages, that is, as long as the adsorbed species can be treated individually without significant adsorbate−adsorbate interactions. Within this coverage regime, the hydrogenation is destabilized in the vicinity of impurity atoms, such as X = Mg, P, S, Si, Sn, or Zn, due to the strong bonding of the adsorbates with the free ruthenium surface. As a result, the diffusion barriers are not significantly reduced in the vicinity of any of the tested impurity atoms. The most likely and energetically favorable process occurs at a sufficiently large distance from the impurity, with an energy barrier that is almost identical to that of the free surface. Thus, such impurities can be ruled out to enhance the hydrogen uptake of ruthenium layers for the considered coverages, and other structural properties such as grain boundaries and dislocations should be considered as a pathway for hydrogen penetration.

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Section: Resultssupporting

confidence: 65%

Section: Resultsmentioning

confidence: 68%

Influence of Impurity Atoms on Hydrogen Diffusion into Ruthenium

Gebhardt

Urban

2022

J. Phys. Chem. C

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“…This coincides with the -rect structure reported from experiment 11,12 and first principles. 13 The atoms in the first layer show a large negative adsorption energy of −1.19 eV, per eqn (1) , with the energy of one β-Sn atom as the reference. For projected density of states of the Sn/Ru interface, see Supporting Information.…”

Section: Resultsmentioning

confidence: 97%

“…We have also performed a comparison of diffusion barriers calculated with the CINEB algorithm, and it shows a large difference in mobility. The potential energy surface for Sn adsorbed on Ru is quite flat, 8,13 and the energy barrier for diffusion from one 3-fold site to the next is at most 0.13 eV on a clean Ru surface. This changes to 1.0 eV for Sn on an H-covered surface.…”

Section: Sn On H/rumentioning

confidence: 98%

“… 10 Tin deposition on ruthenium has been studied in experiment, exploring the effect of deposition temperature on the structure of deposited tin, 11 and its surface alloying with lead; 12 ab initio studies have been reported for sub-monolayer tin films on ruthenium. 13 For the EUV application the interaction with atomic hydrogen is paramount, and this has been a topic of intense study for the past decade. These experiments focus primarily on the efficiency of Sn removal.…”

Section: Introductionmentioning

confidence: 99%

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