Density functional analysis of key energetics in metal homoepitaxy: Quantum size effects in periodic slab calculations

Liu, Da‐Jiang

doi:10.1103/physrevb.81.035415

Cited by 35 publications

(49 citation statements)

References 62 publications

(70 reference statements)

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“…(The number in the bracket reflects variation with the slab thickness, for example, from L = 3 to 5, that results in uncertainties in the last significant digit of the quoted energetics. 8 ) This is significantly lower than μ S for most of the structures in Figure 2 or 3. In this family, the lowest value of μ S (−1.77 eV) is found for the Cu 9 S 12 structure, in which each S adatom is coordinated to two Cu adatoms.…”

Section: Results and Analysismentioning

confidence: 77%

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Search for the Structure of a Sulfur-Induced Reconstruction on Cu(111)

Liu

Walen

et al. 2014

J. Phys. Chem. C

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We have carried out an extensive DFT-based search for the structure of the (√43 × √43)R ± 7.5°r econstruction of S on Cu(111), which exhibits a honeycombtype structure in scanning tunneling microscopy (STM). We apply two criteria in this search: The structure must have a reasonably low chemical potential, and it must provide a good match with STM data, both our own and the data published by Wahlstrom et al. Phys. Rev. B 1999, 60, 10699. The best model has 12 S adatoms and 9 Cu adatoms per unit cell. Local defects within the Cu9S12 framework, consisting of one missing or one extra Cu adatom per unit cell, would be difficult to detect with STM and would not be energetically costly. There is no obvious correlation between this model and the structure of bulk CuS. If the √43 reconstruction is viewed in terms of local building blocks, then CuS3 and CuS2 clusters, linked by shared S atoms, provides the best description. Keywordsbuilding blockes, Cu (1 1 1 ABSTRACT:We have carried out an extensive DFT-based search for the structure of the (√43 × √43)R ± 7.5°reconstruction of S on Cu(111), which exhibits a honeycombtype structure in scanning tunneling microscopy (STM). We apply two criteria in this search: The structure must have a reasonably low chemical potential, and it must provide a good match with STM data, both our own and the data published by Wahlstrom et al. Phys. Rev. B 1999, 60, 10699. The best model has 12 S adatoms and 9 Cu adatoms per unit cell. Local defects within the Cu 9 S 12 framework, consisting of one missing or one extra Cu adatom per unit cell, would be difficult to detect with STM and would not be energetically costly. There is no obvious correlation between this model and the structure of bulk CuS. If the √43 reconstruction is viewed in terms of local building blocks, then CuS 3 and CuS 2 clusters, linked by shared S atoms, provides the best description.

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Section: Results and Analysismentioning

confidence: 77%

“…The digit in parentheses reflects variations with the slab thickness. 8 For instance, a value of −1.772(8) eV means the average value is −1.772 eV, and the slab-dependent variation is up to ±0.008 eV. In summary, we propose a new model for the √43 reconstruction of S on Cu(111) based on DFT and STM.…”

Section: Discussionmentioning

confidence: 92%

Search for the Structure of a Sulfur-Induced Reconstruction on Cu(111)

Liu

Walen

et al. 2014

J. Phys. Chem. C

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“…The adsorption site for adatoms on fcc, hcp, and bcc metals is assumed to be fcc, hcp, and long bridge, respectively. Values are calculated using DFT-PBE, averaging results from 3 to 5 layer slabs, with 4 surface atoms on each side of the clean slab [124].…”

Section: Discussionmentioning

confidence: 99%

Transition metals on the (0 0 0 1) surface of graphite: Fundamental aspects of adsorption, diffusion, and morphology

Appy

Lei

Wang

et al. 2014

Progress in Surface Science

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In this article, we review basic information about the interaction of transition metal atoms with the (0001) surface of graphite, especially fundamental phenomena related to growth. Those phenomena involve adatomsurface bonding, diffusion, morphology of metal clusters, interactions with steps and sputter-induced defects, condensation, and desorption. General traits emerge which have not been summarized previously. Some of these features are rather surprising when compared with metal-on-metal adsorption and growth. Opportunities for future work are pointed out. Chemistry | Materials Science and Engineering | PhysicsComments NOTICE: This is the author's version of a work that was accepted for publication in Progress in Surface Science. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publications. A definitive version was subsequently published in Progress in Surface Science, 89 (2014), doi: 10.1016/j.progsurf.2014.08.001. AuthorsDavid Victor Appy, Huaping Lei, Cai-Zhuang Wang, Michael C. Tringides, Da-Jiang Liu, James W. Evans, and Patricia A. Thiel This article is available at Iowa State University Digital Repository: http://lib.dr.iastate.edu/chem_pubs/99 1 NOTICE: This is the author's version of a work that was accepted for publication in Progress in Surface Science. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publications. A definitive version was subsequently published in Progress in Surface Science, 89 (2014) Abstract.In this article, we review basic information about the interaction of transition metal atoms with the (0001) surface of graphite, especially fundamental phenomena related to growth. Those phenomena involve adatom-surface bonding, diffusion, morphology of metal clusters, interactions with steps and sputter-induced defects, condensation, and desorption. General traits emerge which have not been summarized previously. Some of these features are rather surprising when compared with metal-onmetal adsorption and growth. Opportunities for future work are pointed out. 1.Introduction.Graphite is an intriguing support for metals because of its inertness in aggressive environments, as well as its low cost and high abundance. A major application for graphite-supported metals is lithium ion batteries [1,2]. In fact, the demand for these batteries is expanding so quickly that it currently drives the international market in graphite [1]. An important application on the horizon is biofuel conversion, where graphite (or other carbon-based materials) may provide robust supports for catalysts in aqueous media [3].Adsorption of transition metals and noble metals on graphite has been studi...

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“…1 From 0.004 < θ S < 0.05 ML, the hearts progressively coexist on terraces with complexes resembling concatenated hearts, clumps, and finally the √43 reconstruction. 37,[51][52] In addition, the preference for binding at step edges of Cu (111) is very high, and steps are extensively decorated and faceted along the closepacked directions in this small sulfur coverage range.…”

Section: Comparison To Cu(111) Under Identical Experimental Conditionsmentioning

confidence: 99%

“…Energetics were averaged over slabs with thickness, L, from 7 to 12 Au layers. 52 We used k-point grids that approximately corresponded to (24×24×1) for the primitive substrate cell. All configurations reported herein were energy-optimized, with the bottom layer of Au atoms fixed.…”

Section: Computational Descriptionmentioning

confidence: 99%

Sulfur-induced structural motifs on copper and gold surfaces

Walen

2016

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Density functional analysis of key energetics in metal homoepitaxy: Quantum size effects in periodic slab calculations

Cited by 35 publications

References 62 publications

Search for the Structure of a Sulfur-Induced Reconstruction on Cu(111)

Search for the Structure of a Sulfur-Induced Reconstruction on Cu(111)

Transition metals on the (0 0 0 1) surface of graphite: Fundamental aspects of adsorption, diffusion, and morphology

Sulfur-induced structural motifs on copper and gold surfaces

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