Automated determination of complex surface structures by LEED

Hove, M.A. Van; Moritz, Wolfgang; Over, Herbert; Rous, P.J.; Wander, A.; Barbieri, A.; Materer, Nicholas F.; Starke, U.; Somorjai, Gábor A.

doi:10.1016/0167-5729(93)90011-d

Cited by 260 publications

(97 citation statements)

References 61 publications

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“…The LEED calculations use our SATLEED package. 18 The agreement between the experiment and theory is quantified by the Pendry R factor. The phase shifts (with l max = 9) are calculated from the superposition of atomic potentials with optimized muffin-tin radii, as tested previously.…”

Section: Methodsmentioning

confidence: 99%

C60on the Pt(111) surface: Structural tuning of electronic properties

et al. 2011

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The structure and electronic properties of the ( √ 13 × √ 13)R13.9 • and (2 √ 3 × 2 √ 3)R30 • ordered phases of C 60 on the Pt(111) surface are investigated using combined dynamic low-energy electron diffraction and density functional theory (DFT) calculations. The two phases have the same local adsorption structure, while they are predicted by DFT calculations to exhibit very different electronic structures due to their different inter-C 60 orientations and distances. This result demonstrates the structural tuning of electronic properties for molecular films or junctions composed of the same materials.

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Section: Methodsmentioning

confidence: 99%

C60on the Pt(111) surface: Structural tuning of electronic properties

et al. 2011

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“…For the Zn-face, the climbing image nudged elastic band (CI-NEB) method [12] was used to estimate potential energies of Zn or O atoms on the surface. The symmetrized automated tensor LEED computer code SATLEED [13,14] was used for structural analysis. For the Zn-face, the cumulative energy range of LEED beams is 720 eV.…”

Section: Experimental and Theoretical Conditionsmentioning

confidence: 99%

Stabilizing forces acting on ZnO polar surfaces: STM, LEED, and DFT

Dong

Shi

et al. 2014

Phys. Rev. B

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New understanding has been reached on competing forces acting to stabilize the polar surfaces of intrinsic ZnO. To compensate an accumulating dipole moment normal to ionic planes, the Madelung electrostatic force and the bonding ability of undercoordinated Zn ions compete to deplete more Zn atoms from the (0001) face and more O atoms from the (0001) face. In this competition, the former mechanism wins because it provides very low energy binding sites for O ions at face-centered-cubic registries on both surfaces. On the Zn-face, a distorted tetrahedral structure is formed, while on the O-face, a vertical Y structure is formed. In both structures, O ions form the topmost atomic plane. The reconstructed polar surfaces containing these novel structures have cleavage energy of 2.36 J/m 2 , comparable to that of nonpolar surfaces and in agreement with experimental observation. An earlier structure found on the Zn-face annealed at below 1000 K is stabilized mainly by the Madelung electrostatic force and is a metastable structure of that surface.

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“…However, in most cases the actual atomic positions are very difficult to directly deduce from simple inspection of the ) (E I g curves, so that it is necessary to perform a detailed comparison between experimentally measured and theoretically predicted curves in order to determine the structure. 1,2,3 The development of a theory by which LEED ) (E I g curves could be computed is a problem that was intensively studied during the 1970s and 1980s. 1,2 A method for addressing the problem was eventually developed in which multiple scattering of the incident electrons was included.…”

Section: Introductionmentioning

confidence: 99%

Inelastic effects in low-energy electron reflectivity of two-dimensional materials

Gao

Mende

Widom

et al. 2014

Journal of Vacuum Science &Amp; Technology B, Nanotechnology and Microelectronics: Materials, Processing, Measurement, and Phen

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A simple method is proposed for inclusion of inelastic effects (electron absorption) in computations of low-energy electron reflectivity (LEER) spectra. The theoretical spectra are formulated by matching of electron wavefunctions obtained from first-principles computations in a repeated vacuum-slab-vacuum geometry. Inelastic effects are included by allowing these states to decay in time in accordance with an imaginary term in the potential of the slab, and by mixing of the slab states in accordance with the same type of distribution as occurs in a free-electron model. LEER spectra are computed for various two-dimensional materials, including freestanding multilayer graphene, graphene on copper substrates, and hexagonal boron nitride (h-BN) on cobalt substrates.

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Automated determination of complex surface structures by LEED

Cited by 260 publications

References 61 publications

C60on the Pt(111) surface: Structural tuning of electronic properties

C60on the Pt(111) surface: Structural tuning of electronic properties

Stabilizing forces acting on ZnO polar surfaces: STM, LEED, and DFT

Inelastic effects in low-energy electron reflectivity of two-dimensional materials

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