Summary Abstract: Surface energies in <i>d</i>-band metals

Gay, J. G.; Smith, J. R.; Richter, R.; Arlinghaus, F. J.; Wagoner, R. H.

doi:10.1116/1.572482

Cited by 70 publications

(19 citation statements)

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“…A small error in that term can make the calculated surface energies diverge linearly with increasing slab thickness. To avoid the divergence problem, we have employed the method [26,41,42] that makes use of Eq. (3) rewritten in the following form: (4) which implies that the bulk energy can be extracted from the slope of a linear fit of the slab_s total energy plotted versus n. This value is subsequently used in Eq.…”

Section: Surface Energy Calculationsmentioning

confidence: 99%

Molecular dynamics study on surface structure and surface energy of rutile TiO2 (110)

Song

Liang

Chen

et al. 2009

Applied Surface Science

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Section: Surface Energy Calculationsmentioning

confidence: 99%

Molecular dynamics study on surface structure and surface energy of rutile TiO2 (110)

Song

Liang

Chen

et al. 2009

Applied Surface Science

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“…Our all-electron calculations required Gaussians functions as the basis to describe the KS orbitals [23]. The surface energies of aluminium were extracted, using not only the incremental method, but also the more reliable linear fitting method (6), which in our calculations included a series of slabs going from 1 to 10 layers.…”

Section: Introductionmentioning

confidence: 99%

Extraction of aluminium surface energies from slab calculations: perturbative and non-perturbative approaches

Fiolhais

Almeida

Henriques

2003

Progress in Surface Science

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Surface energies of aluminium ((1 1 1), (1 1 0) and (1 0 0)) were calculated in second-order perturbation theory based on the jellium model, and by full atomistic models using a Gaussian basis set, in the framework of density functional theory. In both cases, surface energies were extracted from slab calculations using the incremental method, which considers two slabs with consecutive numbers of layers (6 and 7 layers). In the non-perturbative calculation, the fitting method which involves a series of slabs up to 10 layers is also used to examine the limitations of the incremental method and to improve it. Our results are compared with those from other authors and with experiment being the limitations of the perturbative method discussed. The predictions of the stabilized jellium model are also referred to.

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“…35,[38][39][40]41 , which is to plot the total energies of increasingly large slab/vacuum supercells against the number of atoms or formula units in the slab, and to then use linear regression to draw a best fit line and interpret the small positive intercept of this best fit line as the surface energy at infinite slab thickness. It is absolutely critical that this approach is avoided for materials in which surface energies converge in a slow and oscillatory manner with increasing slab size, such as TiO 2 rutile.…”

Section: 3mentioning

confidence: 99%

Energy of Step Defects on the TiO₂ Rutile (110) Surface: An ab initio DFT Methodology

et al. 2013

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We present a novel methodology for dealing with quantum size effects (QSE) when calculating the energy per unit length and step-step interaction energy of atomic step defects on crystalline solid surfaces using atomistic slab models. We apply it to the TiO 2 rutile (110) surface using density functional theory (DFT) for which it is well known that surface energies converge in a slow and oscillatory manner with increasing slab size. This makes it difficult to reliably calculate step energies because they are very sensitive to supercell surface energies, and yet the surface energies depend sensitively on the choice of slab chemical formula due to the dominance of QSE at computationally practical slab sizes. The commonly used method of calculating surface energies by taking the intercept of a best fit line of total supercell energies against slab size breaks down and becomes highly unreliable for such systems. Our systematic approach, which can be applied to any crystalline surface, bypasses such statistical estimation techniques and cross-checks and makes robust what is otherwise a very unreliable 2 process of extracting the energies of steps. We use the calculated step energies to predict island shapes on rutile (110) which compare favourably with published scanning tunneling microscopy (STM) images.

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Summary Abstract: Surface energies in d-band metals

Abstract: Articles you may be interested inEffects of strain, d-band filling, and oxidation state on the surface electronic structure and reactivity of 3d perovskite surfaces Summary Abstract: Electronic structure and chemical reactivity of CO on 3dtransition metal surfaces

Cited by 70 publications

References 0 publications

Molecular dynamics study on surface structure and surface energy of rutile TiO2 (110)

Molecular dynamics study on surface structure and surface energy of rutile TiO2 (110)

Extraction of aluminium surface energies from slab calculations: perturbative and non-perturbative approaches

Energy of Step Defects on the TiO₂ Rutile (110) Surface: An ab initio DFT Methodology

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Summary Abstract: Surface energies in d-band metals

Abstract: Articles you may be interested inEffects of strain, d-band filling, and oxidation state on the surface electronic structure and reactivity of 3d perovskite surfaces Summary Abstract: Electronic structure and chemical reactivity of CO on 3dtransition metal surfaces

Cited by 70 publications

References 0 publications

Molecular dynamics study on surface structure and surface energy of rutile TiO2 (110)

Molecular dynamics study on surface structure and surface energy of rutile TiO2 (110)

Extraction of aluminium surface energies from slab calculations: perturbative and non-perturbative approaches

Energy of Step Defects on the TiO2 Rutile (110) Surface: An ab initio DFT Methodology

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Energy of Step Defects on the TiO₂ Rutile (110) Surface: An ab initio DFT Methodology