Geometric structure of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>TiO</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub><mml:mrow><mml:mo>(</mml:mo><mml:mrow><mml:mn>110</mml:mn></mml:mrow><mml:mo>)</mml:mo></mml:mrow><mml:mrow><mml:mo>(</mml:mo><mml:mrow><mml:mn>1</mml:mn><mml:mo>×</mml:mo><mml:mn>1</mml:mn></mml:mrow><mml:mo>)</mml:mo></mml:mrow></mml:mrow></mml:math>: Confirming experimental conclusions

Busayaporn, Wutthikrai; Torrelles, X.; Wander, A.; Tomić, Stanko; Ernst, A.; Montanari, B.; Harrison, N. M.; Bikondoa, Oier; Joumard, Isabelle; Zegenhagen, J.; Cabailh, Gregory; Thornton, G.; Lindsay, Robert

doi:10.1103/physrevb.81.153404

Cited by 34 publications

(46 citation statements)

References 17 publications

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“…[103] conflicted with later low‐energy electron diffraction [ 105 ] and ion scattering [ 106 ] studies, in particular with the position of the oxygen bridging the top two planes. It appears that recent CTR measurements and re‐analyses [ 107,108 ] resolved the discrepancy, corroborating the later measurements. A 2 × 1 reconstruction of the rutile TiO 2 surface also exists, and CTR studies found that it behaves similarly to the (001) surface.…”

Section: Applicationssupporting

confidence: 64%

High‐Resolution Crystal Truncation Rod Scattering: Application to Ultrathin Layers and Buried Interfaces

Disa

Walker

Ahn

2020

Adv Materials Inter

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In crystalline materials, the presence of surfaces or interfaces gives rise to crystal truncation rods (CTRs) in their X‐ray diffraction patterns. While structural properties related to the bulk of a crystal are contained in the intensity and position of Bragg peaks in X‐ray diffraction, CTRs carry detailed information about the atomic structure at the interface. Developments in synchrotron X‐ray sources, instrumentation, and analysis procedures have made CTR measurements into extremely powerful tools to study atomic reconstructions and relaxations occurring in a wide variety of interfacial systems, with relevance to chemical and electronic functionalities. In this review, an overview of the use of CTRs in the study of atomic structure at interfaces is provided. The basic theory, measurement, and analysis of CTRs are covered and applications from the literature are highlighted. Illustrative examples include studies of complex oxide thin films and multilayers.

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Section: Applicationssupporting

confidence: 64%

High‐Resolution Crystal Truncation Rod Scattering: Application to Ultrathin Layers and Buried Interfaces

Disa

Walker

Ahn

2020

Adv Materials Inter

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“…The geometry of the clusters has been frozen to the experimental geometry of the TiO 2 (110)-(1×1) surface. 58 This approach is justified by the fact that only minor surface ion displacements upon helium physisorption were observed (0.0013Å as much). 3 The cluster of stoichiometry (…”

Section: Applied Methods and Computational Detailsmentioning

confidence: 99%

Assessing the Performance of Dispersionless and Dispersion-Accounting Methods: Helium Interaction with Cluster Models of the TiO₂(110) Surface

2014

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As a prototypical dispersion-dominated physisorption problem, we analyze here the performance of dispersionless and dispersion-accounting methodologies on the helium interaction with cluster models of the TiO2(110) surface. A special focus has been given to the dispersionless density functional dlDF and the dlDF+Das construction for the total interaction energy (K. Pernal, R. Podeswa, K. Patkowski, and K. Szalewicz, Phys. Rev. Lett. 2009, 109, 263201), where Das is an effective interatomic pairwise functional form for the dispersion. Likewise, the performance of symmetry-adapted perturbation theory (SAPT) method is evaluated, where the interacting monomers are described by density functional theory (DFT) with the dlDF, PBE, and PBE0 functionals. Our benchmarks include CCSD(T)-F12b calculations and comparative analysis on the nuclear bound states supported by the He-cluster potentials. Moreover, intra- and intermonomer correlation contributions to the physisorption interaction are analyzed through the method of increments (H. Stoll, J. Chem. Phys. 1992, 97, 8449) at the CCSD(T) level of theory. This method is further applied in conjunction with a partitioning of the Hartree-Fock interaction energy to estimate individual interaction energy components, comparing them with those obtained using the different SAPT(DFT) approaches. The cluster size evolution of dispersionless and dispersion-accounting energy components is then discussed, revealing the reduced role of the dispersionless interaction and intramonomer correlation when the extended nature of the surface is better accounted for. On the contrary, both post-Hartree-Fock and SAPT(DFT) results clearly demonstrate the high-transferability character of the effective pairwise dispersion interaction whatever the cluster model is. Our contribution also illustrates how the method of increments can be used as a valuable tool not only to achieve the accuracy of CCSD(T) calculations using large cluster models but also to evaluate the performance of SAPT(DFT) methods for the physically well-defined contributions to the total interaction energy. Overall, our work indicates the excellent performance of a dlDF+Das approach in which the parameters are optimized using the smallest cluster model of the target surface to treat van der Waals adsorbate-surface interactions.

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“…In the relaxed TiO 2 (110)-(1×1) surface, the atomic positions are considerably displaced as compared with ideal bulk-terminated positions. According to a very recent analysis of low-energy electrondiffraction and surface x-ray diffraction data obtained from the TiO 2 (110)-(1×1) surface, 46 the Ti(5f) atoms beneath the basal plane by 0.11 ± 0.01 Å whereas the bridging oxygen atoms experience a vertical displacement away from the bulk of 0.10 ± 0.04 Å (see also Fig. 1).…”

Section: He@tio 2 (110)-(1 × 1) Potential Energy Surfacementioning

confidence: 99%

“…The atomic positions within the slab were fixed to these experimental-based values. 46 The Cartesian coordinate axes were defined in such a way that x, y, and z correspond to the [001], [110], and [110] crystallographic directions with the origin at the deepest atomic site in the basal plane (the Ti(5f) site). The sampling of the three-dimensional V(x, y, z) PES was obtained by choosing the helium lateral positions (x, y) on an equally spaced grid 4 × 6 within the asymmetric cell with x = 0.50 and y = 0.65 Å as shown in Fig.…”

Section: He@tio 2 (110)-(1 × 1) Potential Energy Surfacementioning

confidence: 99%

Helium mediated deposition: Modeling the He−TiO₂(110)-(1×1) interaction potential and application to the collision of a helium droplet from density functional calculations

Aguirre

Mateo

Mitrushchenkov

et al. 2012

The Journal of Chemical Physics

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This paper is the first of a two-part series dealing with quantum-mechanical (density-functionalbased) studies of helium-mediated deposition of catalytic species on the rutile TiO 2 (110)-(1×1) surface. The interaction of helium with the TiO 2 (110)-(1×1) surface is first evaluated using the Perdew-Burke-Ernzerhof functional at a numerical grid dense enough to build an analytical three-dimensional potential energy surface. Three (two prototype) potential models for the He-surface interaction in helium scattering calculations are analyzed to build the analytical potential energy surface: (1) the hard-corrugated-wall potential model; (2) the corrugated-Morse potential model; and (3) the threedimensional Morse potential model. Different model potentials are then used to study the dynamics upon collision of a 4 He 300 cluster with the TiO 2 (110) surface at zero temperature within the framework of a time-dependent density-functional approach for the quantum fluid [D. Mateo, D. Jin, M. Barranco, and M. Pi, J. Chem. Phys. 134, 044507 (2011)] and classical dynamics calculations. The laterally averaged density functional theory-based potential with an added long-range dispersion interaction term is further applied. At variance with classical dynamics calculations, showing helium droplet splashing out of the surface at impact, the time evolution of the macroscopic helium wavefunction predicts that the helium droplet spreads on the rutile surface and leads to the formation of a thin film above the substrate. This work thus provides a basis for simulating helium mediated deposition of metallic clusters embedded within helium nanodroplets.

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Geometric structure ofTiO2(110)(1×1): Confirming experimental conclusions

Cited by 34 publications

References 17 publications

High‐Resolution Crystal Truncation Rod Scattering: Application to Ultrathin Layers and Buried Interfaces

High‐Resolution Crystal Truncation Rod Scattering: Application to Ultrathin Layers and Buried Interfaces

Assessing the Performance of Dispersionless and Dispersion-Accounting Methods: Helium Interaction with Cluster Models of the TiO₂(110) Surface

Helium mediated deposition: Modeling the He−TiO₂(110)-(1×1) interaction potential and application to the collision of a helium droplet from density functional calculations

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Geometric structure ofTiO2(110)(1×1): Confirming experimental conclusions

Cited by 34 publications

References 17 publications

High‐Resolution Crystal Truncation Rod Scattering: Application to Ultrathin Layers and Buried Interfaces

High‐Resolution Crystal Truncation Rod Scattering: Application to Ultrathin Layers and Buried Interfaces

Assessing the Performance of Dispersionless and Dispersion-Accounting Methods: Helium Interaction with Cluster Models of the TiO2(110) Surface

Helium mediated deposition: Modeling the He−TiO2(110)-(1×1) interaction potential and application to the collision of a helium droplet from density functional calculations

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Product

Resources

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Assessing the Performance of Dispersionless and Dispersion-Accounting Methods: Helium Interaction with Cluster Models of the TiO₂(110) Surface

Helium mediated deposition: Modeling the He−TiO₂(110)-(1×1) interaction potential and application to the collision of a helium droplet from density functional calculations