Structure of the orthorhombic Al<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>13</mml:mn></mml:msub></mml:math>Co<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>4</mml:mn></mml:msub></mml:math>(100) surface using LEED, STM, and<i>ab initio</i>studies

Shin, Heekeun; Pussi, Katariina; Gaudry, Émilie; Ledieu, J.; Fournée, V.; Villaseca, Sebastián Alarcón; Dubois, Jean‐Marie; Grin, Yuri; Gille, Peter; Moritz, Wolfgang; Diehl, Renee D.

doi:10.1103/physrevb.84.085411

Cited by 42 publications

(70 citation statements)

References 31 publications

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“…Earlier studies of the (100) surface based on both experimental (STM, XPS, and dynamical LEED) and ab initio studies using density functional theory (DFT) have shown that the surface terminates at incomplete P layers. 16,17 The best agreement is found for the P termination models that have all 22 Al atoms per surface unit cell present, but with all 4 Co atoms per unit cell missing. Aside from these missing atoms, the surface structure is similar to that of the corresponding bulk planes, with only a small amount of relaxation in the surface layers as determined by LEED.…”

Section: A Main Features Of the Clean Surfacesupporting

confidence: 54%

Competing allotropes of Bi deposited on the Al13Co4(100) alloy surface

et al. 2012

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The growth and stability of Bi thin films on the Al 13 Co 4 (100) surface has been investigated from the submonolayer to high-coverage regime by scanning tunneling microscopy (STM) and low-energy electron diffraction (LEED) for temperatures ranging from 57 to 633 K. Initially, Bi adsorption leads to the formation of a pseudomorphic monolayer, followed by the growth of islands of different heights with increasing coverage. The in-plane structure, island height, and island morphology indicate that these islands adopt either a pseudocubic (110) or hexagonal (111) orientation normal to the surface. The (110)-oriented islands correspond to bilayer stacking (either two or four monolayers in height) while the (111)-oriented islands correspond to either three-or four-layer stacking. The in-plane orientation of (110) islands with respect to the substrate is random, while (111) islands adopt one of four possible orientations. In addition, the (111) islands show a moiré structure. The fact that Bi islands grow with either (110) or (111) orientation simultaneously on the same substrate relates to a subtle energy balance between both orientations according to ab initio calculations, allowing both structures to coexist. The island density dependence versus both deposition temperature and flux, their most frequent structure type, reshaping effects, and chemical reactivity of the different allotropes are also discussed in this paper.

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Section: A Main Features Of the Clean Surfacesupporting

confidence: 54%

Competing allotropes of Bi deposited on the Al13Co4(100) alloy surface

et al. 2012

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“…For instance, this restructuring of the surface layer is quite different from the structure that was determined for the similar compound surface Al 13 Co 4 (100) [17]. In that case, although the topmost surface layer was also found to be the Al-dense P layer, it was essentially a simple truncation of the bulk structure with only the Co atoms missing.…”

Section: Discussionmentioning

confidence: 55%

“…In this case, the underlying F and P layers were no longer simply laterally shifted by a/2. SATLEED does not support simultaneous calculation and optimization of more than one termination, so each of the F and P terminations was optimized separately and averaged as was performed by Shin et al [17]. One concern for complex structures is to constrain the number of fitted parameters so that it does not exceed a certain number related to the size of the dataset used in the analysis.…”

Section: B Calculationsmentioning

confidence: 99%

Structure of the monoclinicAl13Fe4(010)complex metallic alloy surface determined by low-energy electron diffraction

et al. 2015

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Complex metallic alloys having isolated transition-metal elements in the surface layer have been reported to work well as selective hydrogenation catalysts. We report an experimental determination of the surface structure of one such compound Al 13 Fe 4 (010). The structure was determined using low-energy electron diffraction. The best-fit structure terminates in a layer similar to the puckered bulk layer but lacking some of the Al and Fe atoms. Protruding Fe atoms are located in the middle of adjacent pentagonal Al formations, connected to each other by Al "glue" atoms. The top interlayer spacing is compressed relative to the bulk with oscillating relaxations observed for subsequent layers at the surface.

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“…However, even when comparing the two samples studied by the same technique-STM-surface structures were still clearly different. DFT confirmed that in the range of allowed chemical potential, several different surface structures were viable [44,49]. having been subjected to more cycles of sputtering and annealing than the other, before the onset of STM experiments.…”

Section: Discussionmentioning

confidence: 59%

“…Perhaps most striking is a series of studies of Al13Co4(100) [44,48,49], in which three different samples yielded three different surface structures, even though the surfaces were prepared in very similar fashion. Furthermore, the stability range of bulk Al13Co4 spans only 0.5 at%, so any differences in bulk composition must have been very small.…”

Section: Discussionmentioning

confidence: 99%

Structure of the clean Gd₅Ge₄(010) surface

Yuen¹,

Miller²,

Lei³

et al. 2013

J. Phys.: Condens. Matter

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We have characterized the (010) surface of Gd5Ge4 using scanning tunneling microscopy (STM) and x-ray photoelectron spectroscopy. Data from different samples have the following features in common: (1) the surface composition equals the bulk composition to within 5 at.%, both after ion etching and after annealing at temperatures of 400-1200 K; and (2) the surface exhibits terraces of two types. The height of the steps between similar terraces corresponds well to the separation between equivalent layers along the h010i direction in the bulk structure. Density functional theory (DFT) shows that the surface energy of the (0001) plane of hexagonal close-packed Gd is lower than that of the (111) plane of diamond-type Ge, suggesting that surfaces of Gd5Ge4 (for comparable density) should be rich in Gd. Indeed, DFT shows that among the bulk terminations of Gd5Ge4, a pure Ge termination is not favored. Each of the three remaining terminations (two pure Gd and one mixed, Gd-Ge) has its minimum surface energy in a different range of the possible Gd chemical potentials, indicating that different terminations may be stable under different conditions. DFT shows that the heights of the steps between dissimilar terraces, measured in STM, are consistent with the two pure Gd terminations. Abstract.We have characterized the (010) surface of Gd5Ge4 using scanning tunneling microscopy (STM) and X-ray photoelectron spectroscopy. Data from different samples have the following features in common: (1) Surface composition equals bulk composition to within 5 atomic %, both after ion etching and after annealing at temperatures of 400 K to 1200 K; and (2) The surface exhibits two types of terraces.Step heights between similar terraces correspond well to the separation between equivalent layers along the <010> direction in the bulk structure. Density functional theory (DFT) shows that the surface energy of the (0001) plane of hcp Gd is lower than that of the (111) plane of diamond-type Ge, suggesting that surfaces of Gd5Ge4 (for comparable density) should be Gd-rich. Indeed, among the bulk terminations of Gd5Ge4, DFT shows that a pure Ge termination is not favored. The three remaining terminations (two pure Gd and one mixed DFT shows that step heights between dissimilar terraces, measured in STM, are consistent with the two pure Gd terminations.

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Structure of the orthorhombic Al13Co4(100) surface using LEED, STM, andab initiostudies

Cited by 42 publications

References 31 publications

Competing allotropes of Bi deposited on the Al13Co4(100) alloy surface

Competing allotropes of Bi deposited on the Al13Co4(100) alloy surface

Structure of the monoclinicAl13Fe4(010)complex metallic alloy surface determined by low-energy electron diffraction

Structure of the clean Gd₅Ge₄(010) surface

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Structure of the orthorhombic Al13Co4(100) surface using LEED, STM, andab initiostudies

Cited by 42 publications

References 31 publications

Competing allotropes of Bi deposited on the Al13Co4(100) alloy surface

Competing allotropes of Bi deposited on the Al13Co4(100) alloy surface

Structure of the monoclinicAl13Fe4(010)complex metallic alloy surface determined by low-energy electron diffraction

Structure of the clean Gd5Ge4(010) surface

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Product

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Structure of the clean Gd₅Ge₄(010) surface