Stability of vicinal metal surfaces: From semi-empirical potentials to electronic structure calculations

Raouafi, F.; Barreteau, Cyrille; Spanjaard, D.; Desjonquères, M.C.

doi:10.1103/physrevb.66.045410

Cited by 14 publications

(19 citation statements)

References 31 publications

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“…It can be interpreted in complete analogy to systems like a liquid in the corresponding vapor: a tangent to F(tanθ) has the meaning of a "step-pressure" and the sign of curvature ("stiffness") describes thermal stability. Atomic calculations show that F(tanθ) of clean Ag increases by some percent from (111) to (100), and theory and experiment prove that vicinal Ag surfaces are stable with respect to faceting [1,[45][46][47][48]. Hence F(tanθ) has to be concave (see solid line).…”

Section: Concluding Discussionmentioning

confidence: 91%

Long-range surface faceting induced by chemisorption of PTCDA on stepped Ag(111) surfaces

2016

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Section: Concluding Discussionmentioning

confidence: 91%

Long-range surface faceting induced by chemisorption of PTCDA on stepped Ag(111) surfaces

2016

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“…9 Although several studies have been devoted to determining the vibrational contribution to the thermodynamic functions of bulk and flat surface systems, [9][10][11][12][13][14][15][16] for vicinal surfaces there are only a few such calculations. 8,[17][18][19] In a previous publication 20 we already examined the nature of multilayer relaxations, changes ͑from bulk͒ in the force fields between atoms at low coordinated sites, localized vibrational modes, and the projected vibrational density of states of the step and surface atoms of the ͑511͒, ͑211͒, and ͑331͒ surfaces of Cu. These surfaces were chosen because of the interesting variation in their local atomic arrangements while having almost the same terrace width: the fcc ͑511͒ surface has a ͑100͒ terrace and a ͑111͒ microfaceted step face, ͑211͒ has a ͑111͒ terrace and a ͑100͒ step face, while ͑331͒ has a ͑111͒ terrace and a ͑111͒ step face.…”

Section: Introductionmentioning

confidence: 99%

Local and excess vibrational free energies of stepped metal surfaces

2003

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We present a comparative study of the local and excess vibrational thermodynamic functions for the ͑511͒, ͑211͒, and ͑331͒ surfaces of Ag and Cu, in the harmonic approximation, employing interaction potentials based on the embedded atom method. Related thermodynamic functions of the corresponding ͑100͒ and ͑111͒ surfaces are also examined. For these surfaces, local contributions to the vibrational free energy for atoms in layers down to the fifth are found to deviate from that of the atoms in the bulk, as a result of complex multilayer relaxations. These contributions show a linear dependence on temperature, beyond 200 K, and a correlation with the local coordination but without a simple relationship. The vibrational contribution to the step excess free energy for vicinals of ͑111͒ is found to be significant.

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“…Of these, Pd͑320͒, Pd͑211͒, and Pd͑551͒ have already been the subject of several types of experimental observations. 16 -18 While the stability of Pd͑331͒ has been questioned, 19 it provides a useful point of comparison in order to understand the electronic structures and geometries of the different stepped surfaces. Additionally, since poisoning is one of the negative attributes in catalysis, and S is well known to act as a poison on, e.g., Pd, Pt, and Ni surfaces, [20][21][22][23][24][25] we have undertaken a comprehensive study of S on Pd surfaces.…”

Section: Introductionmentioning

confidence: 99%

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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Stability of vicinal metal surfaces: From semi-empirical potentials to electronic structure calculations

Cited by 14 publications

References 31 publications

Long-range surface faceting induced by chemisorption of PTCDA on stepped Ag(111) surfaces

Long-range surface faceting induced by chemisorption of PTCDA on stepped Ag(111) surfaces

Local and excess vibrational free energies of stepped metal surfaces

Ab initiostudies of stepped Pd surfaces with and without S

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