Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces

Kiejna, A.; Kresse, Georg; Rogal, Jutta; Sarkar, Abir De; Reuter, Karsten; Scheffler, Matthias

doi:10.1103/physrevb.73.035404

Cited by 83 publications

(114 citation statements)

References 40 publications

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“…The projected augmented-wave (PAW; Ref. 31) method was used, utilizing a new PAW potential with improved treatment of the fchannels 32 for Ag instead of the potential in the standard VASP package. Energetic values were obtained from Ag slabs, as described below, with the bottom layer of atoms fixed at their bulk positions.…”

Section: Experimental and Computational Detailsmentioning

confidence: 99%

Destabilization of Ag nanoislands on Ag(100) by adsorbed sulfur

Shen

Russell

Liu

et al. 2011

The Journal of Chemical Physics

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Sulfur accelerates coarsening of Ag nanoislands on Ag(100) at 300 K, and this effect is enhanced with increasing sulfur coverage over a range spanning a few hundredths of a monolayer, to nearly 0.25 monolayers. We propose that acceleration of coarsening in this system is tied to the formation of AgS 2 clusters primarily at step edges. These clusters can transport Ag more efficiently than can Ag adatoms (due to a lower diffusion barrier and comparable formation energy). The mobility of isolated sulfur on Ag(100) is very low so that formation of the complex is kinetically limited at low sulfur coverages, and thus enhancement is minimal. However, higher sulfur coverages force the population of sites adjacent to step edges, so that formation of the cluster is no longer limited by diffusion of sulfur across terraces. Sulfur exerts a much weaker effect on the rate of coarsening on Ag(100) than it does on Ag(111). This is consistent with theory, which shows that the difference between the total energy barrier for coarsening with and without sulfur is also much smaller on Ag(100) than on Ag(111). KeywordsAmes Laboratory, Materials Science and Engineering, adsorption, diffusion barriers, island structure, monolayers, nanostructured materials, silver, sulphur Disciplines Biological and Chemical Physics | Life Sciences | Materials Science and Engineering | Physical Chemistry CommentsReprinted with permission from The Journal of Physical Chemistry C 135, no. 15 (2011) Sulfur accelerates coarsening of Ag nanoislands on Ag(100) at 300 K, and this effect is enhanced with increasing sulfur coverage over a range spanning a few hundredths of a monolayer, to nearly 0.25 monolayers. We propose that acceleration of coarsening in this system is tied to the formation of AgS 2 clusters primarily at step edges. These clusters can transport Ag more efficiently than can Ag adatoms (due to a lower diffusion barrier and comparable formation energy). The mobility of isolated sulfur on Ag(100) is very low so that formation of the complex is kinetically limited at low sulfur coverages, and thus enhancement is minimal. However, higher sulfur coverages force the population of sites adjacent to step edges, so that formation of the cluster is no longer limited by diffusion of sulfur across terraces. Sulfur exerts a much weaker effect on the rate of coarsening on Ag(100) than it does on Ag(111). This is consistent with theory, which shows that the difference between the total energy barrier for coarsening with and without sulfur is also much smaller on Ag(100) than on Ag(111).

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Section: Experimental and Computational Detailsmentioning

confidence: 99%

Destabilization of Ag nanoislands on Ag(100) by adsorbed sulfur

Shen

Russell

Liu

et al. 2011

The Journal of Chemical Physics

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“…34 The electron-ion interactions were described by an improved version of the projector augmented wave ͑PAW͒ method for transition metals. 35 The surface was modeled by periodic slabs of varying thickness separated by 1.2 nm of vacuum, using the theoretical lattice constant 0.4149 nm. The energy cutoff was 280 eV.…”

Section: Experimental and Computational Detailsmentioning

confidence: 99%

Low-temperature adsorption of H2S on Ag(111)

Russell

Liu

Kawai

et al. 2010

The Journal of Chemical Physics

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H 2 S forms a rich variety of structures on Ag(111) at low temperature and submonolayer coverage. The molecules decorate step edges, exist as isolated entities on terraces, and aggregate into clusters and islands, under various conditions. One type of island exhibits a (×)R25.3° unit cell. Typically, molecules in the clusters and islands are separated by about 0.4 nm, the same as the S-S separation in crystalline H 2 S. Density functional theory indicates that hydrogen-bonded clusters contain two types of molecules. One is very similar to an isolated adsorbed H 2 S molecule, with both S-H bonds nearly parallel to the surface. The other has a S-H bond pointed toward the surface. The potential energy surface for adsorption and diffusion is very smooth. KeywordsAmes Laboratory, adsorption, density functional theory, diffusion, hydrogen bonds, intermolecular forces, island structure, molecular clusters, potential energy surfaces, silver, sulphur compounds H 2 S forms a rich variety of structures on Ag͑111͒ at low temperature and submonolayer coverage. The molecules decorate step edges, exist as isolated entities on terraces, and aggregate into clusters and islands, under various conditions. One type of island exhibits a ͑ ͱ 37ϫ ͱ 37͒R25.3°unit cell.Typically, molecules in the clusters and islands are separated by about 0.4 nm, the same as the S-S separation in crystalline H 2 S. Density functional theory indicates that hydrogen-bonded clusters contain two types of molecules. One is very similar to an isolated adsorbed H 2 S molecule, with both S-H bonds nearly parallel to the surface. The other has a S-H bond pointed toward the surface. The potential energy surface for adsorption and diffusion is very smooth.

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“…Moreover, the choice to use periodic type program instead of localized one was motivated by the total atom number in the studied system and the inherent time computations. A detailed comparison of the performance of three different codes, namely i) the Plane Augmented Wave (PAW) approach implemented in VASP, ii) the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) plus local orbital (lo) method implemented in the WIEN2k code and iii) the Gaussian-type orbitals approach, gives similar results for different systems [18][19][20][21]. The charge transfers between the nanoflake and the AzPt were analyzed through a partial charge approach (i.e., valence electrons) in the Bader scheme [22][23][24][25].…”

Section: Methodsmentioning

confidence: 99%