Interrelationship of structural elements on<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">TiO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>(100)-(1×3)

Murray, P. W.; Leibsle, F.M.; Muryn, Christopher A.; Fisher, Harwood; Flipse, C. F. J.; Thornton, G.

doi:10.1103/physrevlett.72.689

Cited by 87 publications

(29 citation statements)

References 12 publications

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“…Of the low-index surfaces, the greatest amount of effort has been concentrated on the two most stable surfaces, the ͑110͒ and the ͑100͒. The (100)-(1ϫ3) surface reconstruction has been observed experimentally [4][5][6][7][8][9] and studied using a variety of theoretical methods. [10][11][12][13] However the stoichiometric (100)-(1ϫ1) surface has not been as extensively studied by experiment.…”

Section: Introductionmentioning

confidence: 99%

Effects of exchange, correlation, and numerical approximations on the computed properties of the rutileTiO2(100) surface

1999

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We present fully converged, all-electron, ab initio calculations of the structural relaxation at the TiO 2 (100)-(1ϫ1) surface. The effects of electron exchange, correlation, and various numerical approximations are isolated and quantified. We find that the predicted relaxations are insensitive to the treatment of exchange and correlation, but do depend on numerical approximations. The results of previous ab initio calculations are discussed in the light of these findings. ͓S0163-1829͑99͒05003-1͔

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Section: Introductionmentioning

confidence: 99%

Effects of exchange, correlation, and numerical approximations on the computed properties of the rutileTiO2(100) surface

1999

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“…The (001) surface of rutile TiO2 has shown to be reconstructed by (1 x 3) by an STM observation [35]. The polar surfaces of uby α-Al2 O3 which has the coundum stucture is reconstucted so that it remains an epitaxial deposed layer of the spinel structure γ-Al 2 O3 [36].…”

Section: Surfaces Of Mineralsmentioning

confidence: 99%

Review of Surface Relaxation and Reconstruction Phenomena

Zieliński

1996

Acta Phys. Pol. A

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The basic definitions concerning structure of surface are given. The principal experimental methods of the observation of surfaces are reviewed. A possibly heuristic explanation is given of principal theoretical concepts underlying the present understanding of the surface phenomena. The best known and/or understood examples of the surface relaxation, surface reconstruction and roughening are reviewed.

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“…[12,17] In this study, we have defined a model of nanoscale structural elements on the stoichiometric (100) surface with two different degrees of roughness as suggested by STM experiments. [8,9] The chosen roughness of these models matches the length scales of the peptides considered here, and we present results of the tropocollagen and telopeptide interaction with the surfaces. In detail four topics are addressed:…”

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confidence: 99%

Adsorption of Collagen Nanofibrils on Rough TiO₂: A Molecular Dynamics Study

et al. 2011

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Classical molecular dynamics simulations of tropocollagen molecules on rough titania surfaces are presented. On the basis of plane rutile (100), two models for surface roughness have been adopted: (1 × 3) microfacets with dimensions of less than 14 Å had only minor influence on the adsorption of a triple helical structure with a diameter of about 16 Å. After increasing the roughness by terraces, steric hindrance of helix binding was observed. A model for telopeptide capping of the collagen triple helices was developed. The highly flexible telopeptide structures mediated adsorption on the surface and inserted into grooves of both surface models. The telopeptide β‐turn motifs at the C‐terminus of the tropocollagen interact with specific receptor regions of the triple helices. This intermolecular process seems to be entropy driven and may be the first step of assembling helices to ordered fibrils. Interaction between telopeptide and triple helix seems to be in competition with the rather enthalpy controlled surface adsorption of single collagen molecules.

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Interrelationship of structural elements onTiO2(100)-(1×3)

Cited by 87 publications

References 12 publications

Effects of exchange, correlation, and numerical approximations on the computed properties of the rutileTiO2(100) surface

Effects of exchange, correlation, and numerical approximations on the computed properties of the rutileTiO2(100) surface

Review of Surface Relaxation and Reconstruction Phenomena

Adsorption of Collagen Nanofibrils on Rough TiO₂: A Molecular Dynamics Study

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Interrelationship of structural elements onTiO2(100)-(1×3)

Cited by 87 publications

References 12 publications

Effects of exchange, correlation, and numerical approximations on the computed properties of the rutileTiO2(100) surface

Effects of exchange, correlation, and numerical approximations on the computed properties of the rutileTiO2(100) surface

Review of Surface Relaxation and Reconstruction Phenomena

Adsorption of Collagen Nanofibrils on Rough TiO2: A Molecular Dynamics Study

Contact Info

Product

Resources

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Adsorption of Collagen Nanofibrils on Rough TiO₂: A Molecular Dynamics Study