Structure and vibrations of the vicinal copper (211) surface

Wei, C. Y.; Lewis, Steven P.; Mele, E. J.; Rappe, Andrew M.

doi:10.1103/physrevb.57.10062

Cited by 42 publications

(43 citation statements)

References 16 publications

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“…Relaxations have been considered for the steps on the Pt͑111͒ surface 35,36 and on different Cu surfaces. 13,37,38 For Cu͑211͒ and Cu͑331͒, Heid et al 13 obtained qualitatively similar relaxation patterns as we do for Pd͑211͒ and Pd͑331͒. Interestingly, for Pd͑331͒, we obtain a similar (ϪϪϩ) pattern as found in the embedded atom method ͑EAM͒ calculations.…”

Section: Energetics and Relaxations Of Stepped Pd Surfacessupporting

confidence: 88%

Ab initiostudies of stepped Pd surfaces with and without S

et al. 2003

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We have performed a comprehensive first-principles study of the electronic and geometric structure of a set of clean and S covered vicinal Pd surfaces of ͑111͒ and ͑110͒, namely Pd͑211͒, Pd͑331͒, Pd͑320͒, and Pd͑551͒, each having three-atom wide terraces. The trends in the multilayer relaxation patterns can generally be explained on the basis of charge smoothening which makes the vicinals of Pd͑110͒ prone to larger and deeper relaxations in comparison to the Pd͑111͒ counterparts. A range of adsorption energies for preferred adsorption sites for S is found on all four surfaces, with Pd͑320͒ being the most receptive. We show that the adsorbate can have considerable effect on multilayer relaxations and registry of the substrate atoms. We discuss the nature of the S-Pd bonding and how this bonding is affected by the surface geometry and coordination. We relate the poisoning effect of S to the changes in the electronic structure of the substrate atoms.

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Section: Energetics and Relaxations Of Stepped Pd Surfacessupporting

confidence: 88%

Ab initiostudies of stepped Pd surfaces with and without S

et al. 2003

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“…Such behaviour has been obtained in a FLAPW study [8], but the authors report a more pronounced contraction of the first interlayer distance as compared to the experimental results and the present theoretical study. On the other hand, the LDA [7] and current GGA calculations give very similar results which are moreover close to the experiment. Inclusion of a Cuadatom next to a step on the Cu(211) surface expands only its local environment which gives rise to a small buckling of the layer below the Cu-adatom.…”

Section: Clean Cu(211) Surfacesupporting

confidence: 73%

“…There have been several theoretical investigations of the geometric structure of clean Cu(211) [7,8] and also Cu(n11) surfaces [9,10]. Very recently, reviews of electronic, structural, vibrational and thermodynamic characterization of vicinal surfaces were published [11,12,13].…”

Section: Introductionmentioning

confidence: 99%

CO adsorption on a Cu(211) surface: First-principle calculation and STM study

et al. 2005

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Chemisorption of CO on the stepped Cu(211) surface is studied within ab-initio density functional theory (DFT) and scanning tunneling microscopy (STM) imaging as well as manipulation experiments. Theoretically we focus on the experimentally observed ordered (2×1) and (3×1) COphases at coverages Θ = monolayer (ML). To obtain also information for isolated CO molecules found randomly distributed at low coverages, we also performed calculations for a hypothetical (3×1) phase with Θ = 1 3 ML. The adsorption geometry, the stretching frequencies, the work functions and adsorption energies of the CO molecules in the different phases are presented and compared to experimental data. Initially and up to a coverage of 1 2 ML CO adsorbs upright on the on-top sites at step edge atoms. Determining the most favorable adsorption geometry for the 2 3 ML ordered phase turned out to be nontrivial, both from the experimental and the theoretical point of view. Experimentally, both top-bridge and top-top configurations were reported, whereby only the top-top arrangement was firmly established. The calculated adsorption energies and the stretching frequencies favor the top-bridge configuration. The possible existence of both configurations at 2 3 ML is critically discussed on the basis of the presently accessible experimental and theoretical data. In addition, we present observations of STM manipulation experiments and corresponding theoretical results, which show that CO adsorbed on-top of a single Cu-adatom, which is manipulated to a location close to the lower step edge, is more strongly bound than CO on-top of a step edge atom.

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“…The d 12 of the Au(110) surface is reduced by 13.8 %, the d 23 is expanded by 6.9 %, and finally the d 34 is reduced by 3.2 % [48]. On the other hand, LEED measurements of Cu(320) revealed a 24 % contraction for d 12 and 16 % contraction for d 23 , followed by 10 % expansion for d 34 . Therefore, physical constraints are necessary to specify a unique solution from these derived by mathematically geometrical optimizations.…”

Section: Multilayer Relaxationmentioning

confidence: 92%

Skin Bond Relaxation and Nanosolid Densification

Sun

2014

Springer Series in Chemical Physics

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• Surface consisting of a few number of atomic layers forms the skin of a substance.• The skin shell forms a high-density phase that is more elastic, stiffer, chemically and thermally less stable with entrapped electrons, and subjective polarization.• Bond relaxation happens only in the skin in a radial way. The extent and depth of bond relaxation increase with surface curvature.• In placing with the conventional concept of surface free energy, the energy density and the atomic cohesive energy in the skin region determine the performance of a surface.• BOLS notation holds for defects, skins of solids and liquids, as well as molecules in gaseous phases. Skin Bond Relaxation Monolayer RelaxationThere has been huge database of skin bond contraction for flat surfaces (Table 12.1 and Fig. 11.2b). Atomic undercoordination-induced bond contraction derived interlayer relaxation and intra-plane reconstruction are common. For instance, LEED and DFT revealed some 10 % reduction in the first-layer spacing (d 12 ) of the hcp (1010)

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Structure and vibrations of the vicinal copper (211) surface

Cited by 42 publications

References 16 publications

Ab initiostudies of stepped Pd surfaces with and without S

Ab initiostudies of stepped Pd surfaces with and without S

CO adsorption on a Cu(211) surface: First-principle calculation and STM study

Skin Bond Relaxation and Nanosolid Densification

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