Reconstruction of Clean and Adsorbate-Covered Metal Surfaces

Titmuss, Simon; Wander, A.; King, David A.

doi:10.1021/cr950214c

Cited by 136 publications

(88 citation statements)

References 156 publications

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“…The effects of thiols and other sulfur-containing species (for example, sulfur (S) and H 2 S) on the surface structure of metals have been studied previously 30,[32][33][34] . It has been well documented that thiol molecules can induce surface reconstruction of gold films, for example, Au(111), due to the spontaneous formation of Au-S covalent bond 30,[35][36][37] .…”

Section: Resultsmentioning

confidence: 99%

“…It has been well documented that thiol molecules can induce surface reconstruction of gold films, for example, Au(111), due to the spontaneous formation of Au-S covalent bond 30,[35][36][37] . In addition, other surface adsorbates like S have also been reported to cause surface reconstruction of metal films, particularly, favouring the formation of overlayers with high coordination numbers, such as fcc(100) that has a fourfold hollow site 34 . For example, S can induce the formation of a pseudo Ni{100} f -c(2 Â 2)S overlayer structure, in which S atoms occupy the rectangular hollow sites of the pseudo Ni{100} f layer, on a Ni(111) f substrate 33,38 .…”

Section: Resultsmentioning

confidence: 99%

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Surface modification-induced phase transformation of hexagonal close-packed gold square sheets

et al. 2015

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Surface modification-induced phase transformation of hexagonal close-packed gold square sheets

et al. 2015

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“…94,95 Other results based on LEED published by Titmuss et al showed an expansion of the first layer by 0.0Ϯ 5.1 and 0.2Ϯ 2.6 Å. 98 RBS experiments reveal only a small thickening of the slab by 0.01Ϯ 0.01 Å. Since the experimental results were not conclusive, the GPW and PW simulations were only compared theoretically.…”

Section: Properties Of the Pt"100… Surfacementioning

confidence: 99%

Modeling bulk and surface Pt using the “Gaussian and plane wave” density functional theory formalism: Validation and comparison to k-point plane wave calculations

Santarossa¹,

Vargas²,

Iannuzzi³

et al. 2008

The Journal of Chemical Physics

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We present a study on structural and electronic properties of bulk platinum and the two surfaces (111) and (100) comparing the Gaussian and plane wave method to standard plane wave schemes, normally employed for density functional theory calculations on metallic systems. The aim of this investigation is the assessment of methods based on the expansion of the Kohn-Sham orbitals into localized basis sets and on the supercell approach, in the description of the metallicity of Pt. Electronic structure calculations performed at Gamma-point only on supercells of different sizes, from 108 up to 864 atoms, are compared to the results obtained for the unit cell of four Pt atoms where the k-point expansion of the wave function over Monkhorst-Pack grids up to (10x10x10) has been employed. The evaluation of the two approaches with respect to bulk properties is done through the calculation of the equilibrium lattice constant, the bulk modulus, and the total and the d-projected density of states. For the Pt(111) and Pt(100) surfaces, we consider the relaxation of the first layers, the surface energies, the work function, the total density of states, as well as the center and filling of the d bands. Our results confirm that the accuracy of two approaches in the description of electronic and structural properties of Pt is equivalent, providing that consistent supercells and k-point meshes are used. Moreover, we estimate the supercell size that can be safely adopted in the Gaussian and plane wave method in order to obtain the same reliability of previous theoretical studies based on well converged plane wave calculations available in literature. The latter studies, in turn, set the level of agreement with experimental data. In particular, we obtain excellent agreement in the evaluation of the density of states for either bulk and surface systems, and our data are also in good agreement with previous works on Pt reported in literature. We conclude that Gaussian and plane wave calculations, with simulation cells of 400-800 atoms, can be safely used in the study of chemistry related problems involving transition metal surfaces. We present a study on structural and electronic properties of bulk platinum and the two surfaces ͑111͒ and ͑100͒ comparing the Gaussian and plane wave method to standard plane wave schemes, normally employed for density functional theory calculations on metallic systems. The aim of this investigation is the assessment of methods based on the expansion of the Kohn-Sham orbitals into localized basis sets and on the supercell approach, in the description of the metallicity of Pt. Electronic structure calculations performed at ⌫-point only on supercells of different sizes, from 108 up to 864 atoms, are compared to the results obtained for the unit cell of four Pt atoms where the k-point expansion of the wave function over Monkhorst-Pack grids up to ͑10ϫ 10ϫ 10͒ has been employed. The evaluation of the two approaches with respect to bulk properties is done through the calculation of the equilibrium latt...

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“…Adsorbate induced reconstructions are observed on many single crystal surfaces, even in the presence of simple adsorbates such as hydrogen, carbon, oxygen, or nitrogen atoms 25 . Larger molecules can also induce reconstructions of metal surfaces.…”

Section: Chiral Imprinting Of Achiral Surfacesmentioning

confidence: 99%

Naturally Chiral Surfaces

Horvath

Gellman

2003

Topics in Catalysis

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Chiral surfaces are of growing importance as a result of their potential for use in enantioselective chemical processes. By far the most widely used and commonly studied chiral surfaces are those prepared by templating of achiral surface with chiral organic ligands. It is possible, however, to prepare naturally chiral surfaces by a number of means. This paper describes the various types of chiral surfaces. In addition data are presented to suggest that naturally chiral surface of metals can be prepared by a process of imprinting in which chiral adsorbates induce reconstructions that create chiral kinks on metal surfaces.

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Reconstruction of Clean and Adsorbate-Covered Metal Surfaces

Cited by 136 publications

References 156 publications

Surface modification-induced phase transformation of hexagonal close-packed gold square sheets

Surface modification-induced phase transformation of hexagonal close-packed gold square sheets

Modeling bulk and surface Pt using the “Gaussian and plane wave” density functional theory formalism: Validation and comparison to k-point plane wave calculations

Naturally Chiral Surfaces

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