Energetics of stepped and kinked surfaces of Rh, Pd and Cu from electronic structure calculations

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

doi:10.1016/s0039-6028(02)01156-1

Cited by 35 publications

(34 citation statements)

References 43 publications

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“…Finally kink formation energies have been calculated within the same TB method [18] and the geometry suggested by Feibelman [15]. The results are given in Table 3 and compare favourably with existing experiments and other calculations [15,54].…”

Section: Step-step Electronic Interactionssupporting

confidence: 61%

“…When this is not the case we have added a shift δV i to the on-site terms in order to ensure local charge neutrality which should be almost strictly obeyed in metals. Note that in the non-orthogonal case this induces also a modification δV λµ ij of the interatomic elements of H [18]. These potentials arise from electron-electron interactions, thus one should subtract the corresponding double counting terms from the sum of occupied levels in the expression of the total energy which is then written in both schemes as:…”

Section: The Spd Tight-binding Modelmentioning

confidence: 99%

“…Some typical examples of surface projected densities of states, n l (E) and n l (E, k // ) have been given in Ref. [18] for several vicinal surfaces of Rhodium. The most striking feature is the disappearance of almost all gaps.…”

Section: The Electronic Structurementioning

confidence: 99%

“…A and B, see Fig.3). It can be easily shown [18] that when E A step /E B step ≤ 1/2 the equilibrium shape is a perfect square and a square with broken corners otherwise. The experimental results of Giesen et al [1] show unambiguously square adislands with broken corners from which they deduce the ratio E A step /E B step ≃ 0.57 to be compared to our full TB calculations that gives 0.54.…”

Section: Vicinal Surfacementioning

confidence: 99%

“…On the contrary, in the case of transition metals, TB methods are able to describe correctly the quantum mechanical effects without a lot of computational efforts. Using this method we have been able [18] to perform a systematic study of various vicinal surfaces of Rh, Pd and Cu as a function of the misorientation angle from which we have deduced step and kink energies as well as step-step interactions. The results of this work are reviewed in Sect.3, after a brief presentation of the geometry of vicinal surfaces (Sect.2).…”

Section: Introductionmentioning

confidence: 99%

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On x-ray channelling in microcapillaries and nanocapillaries

Bellucci

Dabagov

2003

J. Phys.: Condens. Matter

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Abstract. The energetics of transition and noble metal (Rh, Pd, Cu) vicinal surfaces, i.e., surface energy, step energy, kink energy and electronic interactions between steps, is studied at 0K from electronic structure calculations in the tight-binding approximation using a s, p and d valence orbital basis set. Then, the surface phonon spectra of copper are investigated in the harmonic approximation with the help of a semi-empirical inter-atomic potential. This allows to derive the contribution of phonons at finite temperatures to the step free energy and to the interactions between steps. The last part is devoted to the stability of vicinal surfaces relative to faceting with special attention to the domain of orientations (100)-(111). Semi-empirical potentials are shown to be not realistic enough to give a reliable answer to this problem. The results derived from electronic structure calculations predict a variety of behaviors and, in particular, a possible faceting into two other vicinal orientations. Finally, temperature effects are discussed. Comparisons are made with other theoretical works and available experiments.

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Section: Step-step Electronic Interactionssupporting

confidence: 61%

Section: The Spd Tight-binding Modelmentioning

confidence: 99%

Section: The Electronic Structurementioning

confidence: 99%

Section: Vicinal Surfacementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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On x-ray channelling in microcapillaries and nanocapillaries

Bellucci

Dabagov

2003

J. Phys.: Condens. Matter

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Metallic nanocrystals synthesized in solution: a brief review of crystal shape theory and crystallographic characterization

Kappes

Leong

Gilmer

et al. 2015

Crystal Research and Technology

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This article reviews the main theoretical/computational techniques and the experimental characterization methodologies that are used in the quest to investigate the shape, size, composition, and crystallography of metallic nanoparticles. Two morphological regimes are described, one governed by equilibrium thermodynamics, and another in which the shape can be controlled kinetically: in each case, the focus is on key phenomenological effects, ignoring to a large extent the specifics of the materials. For the equilibrium crystal shape, the field has recently experienced developments beyond the basic Wulff construction. For the kinetically controlled case, we argue that models informed by experiments can lead to insights into the growth mechanisms, as well as into the resulting shapes and morphologies. Experimentally, the increasing resolution of characterization techniques can inform and validate the growth models. While ex situ characterization techniques have become de facto standards for investigations of nanoparticles, in situ techniques offer significant advances in spatial and temporal resolution and help establish a fundamental understanding of growth mechanisms.

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