Structural determination of an adsorbate-induced surface reconstruction:<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>p</mml:mi><mml:mn>4</mml:mn><mml:mi>g</mml:mi><mml:mo>(</mml:mo><mml:mn>2</mml:mn><mml:mn /><mml:mo>×</mml:mo><mml:mn>2</mml:mn><mml:mo>)</mml:mo><mml:mi mathvariant="normal">N</mml:mi></mml:math>versus<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>c</mml:mi><mml:mo>(</mml:mo><mml:mn>2</mml:mn><mml:mn /><mml:mo>×</mml:mo

Wenzel, L.; Arvanitis, D.; Daum, W.; Rotermund, Hh; Stöhr, J.; Baberschke, K.; Ibach, H.

doi:10.1103/physrevb.36.7689

Cited by 127 publications

(22 citation statements)

References 9 publications

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“…What appears to be rather evident is that the distorted squares display a depletion with respect to the undistorted ones. In analogy with a similar reconstruction which is observed to occur in N/Ni(001) and which is much better characterized [15], the authors of Ref. [10] conclude that O atoms are thrust down the first Rh layer in the middle of the undistorted squares.…”

Section: Discussionmentioning

confidence: 59%

The reconstruction of Rh(001) upon oxygen adsorption

1998

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We report on a first-principles study of the structure of O/Rh(001) at half a monolayer of oxygen coverage, performed using density-functional theory. We find that oxygen atoms sit at the center of the black squares of a chess-board, c(2 × 2), pattern. This structure is unstable against a rhomboid distortion of the black squares, which shortens the distance between an O atom and two of the four neighboring Rh atoms, while lengthening the distance with respect to the other two. We actually find that the surface energy is further lowered by allowing the O atom to get off the short diagonal of the rhombus so formed. We predict that the latter distortion is associated with an order-disorder transition, occurring below room temperature. The above rhomboid distortion of the square lattice may be seen as a rotation of the empty, white, squares. Our findings are at variance with recent claims based on STM images, according to which it is instead the black squares which would rotate. We argue that these images are indeed compatible with our predicted reconstruction pattern.

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Section: Discussionmentioning

confidence: 59%

The reconstruction of Rh(001) upon oxygen adsorption

1998

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“…Such a study provides the opportunity to compare the effects of two adsorbates, only one of which reconstructs the surface. It also allows an investigation of any relationship between adsorbate height, surface stress, and surface reconstruction, bearing in mind that C and N overlayers which reconstruct Ni͑100͒, lie almost coplanar with the substrate surface atoms 2,26,27 while the O, S, and Cl atoms lie between 0.8 Å ͑Ref. 28͒ and 1.55 Å ͑Refs.…”

Section: Introductionmentioning

confidence: 99%

Ab initiocalculations of adsorbate-induced stress on Ni(100)

et al. 2004

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We have calculated the surface stress induced on adsorption of c(2ϫ2) overlayers of O and C using first-principles electronic structure calculations based on density-functional theory within the local-density approximation ͑LDA͒ and nonlocal pseudopotentials. The most remarkable result is found in the case of the C overlayer which introduces a large compressive stress, while that on clean Ni͑100͒ and that in the presence of the O overlayer are found to be tensile and smaller in comparison. We find a correlation between the height of the C overlayer and the resulting clock reconstruction of Ni͑100͒ but no specific relationship between surface stress and surface reconstruction. We discuss our results in the context of experimental data, and insights from electronic structure calculations.

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“…The C-C ~ond length is found to be 1.48±0.04 A, compared to 1.45±0. 10 A assuming a rigid substrate 1 . The lower carbon atom of ethylidyne has three Rh neighbors in the top metal layer: there is a tendency for these atoms to be pushed radially outwards from the C-C axis by 0.05±0.05 A from their bulk positions (there is no sign of a rotation of this triplet of Rh atoms abovt the ethylidyne axis, within 0.10 A). The corresponding C-Rh layer spacing is 1.30±0.04 A, giving C-Rh bond lengths of 2.06±0.10 A, while the C-C-Rh bgnd angles are 129±2° (the corresponding values of the earlier analysis 18 were 1.31±0.10 A, 2.03±0.07 A and 130±2.5°, respectively).…”

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confidence: 99%