Interactions Between Adsorbate Particles

Einstein, T. L.

doi:10.1016/s1573-4331(96)80016-3

Cited by 34 publications

(29 citation statements)

References 290 publications

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“…Especially interesting for the search of attractive parallel dimer-dimer configurations are the (n,1) dimer positions because the (n,1) adatom positions are attractive. An example for non parallel dimer orientations is the {(0,0), (1,2),(2,0),(4,1)} configuration; in this case also the V 13 tri-and V 23 quarto interactions would contribute in addition to V 11 , V 12 , V 22 in the parallel dimer orientation case.…”

Section: Open Questions and Further Aspectsmentioning

confidence: 99%

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Elastic interactions of Fe adatoms on Cu(111) at the mesoscale

Kappus

2020

Surface Science

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An extended elastic eigenvector approach had earlier been developed to interpret ab-initio calculations of adatom interactions. It shows oscillating interactions as well as trio-and quarto (multisite) terms within clusters. It is now applied to the interaction of Fe adatoms on Cu(111).The extended approach differs from previous calculations by using a sharp cutoff -generating oscillating interactions -and by taking into account interacting dimers -generating strong anisotropies and multisite terms. Additional weak anisotropy stems from the substrate and from the surface Brillouin zone shape. This approach has 3 free parameters which have been fitted to first principles interactions of Fe adatoms on Cu(111). Elastic adatom pair interactions and dimer-dimer interactions at mesoscale separations show a reasonable good fit to the first principles interactions. At smaller separations elastic interaction values remain questionable. To enable a comparison with future first principle calculations also dimer-monomer interactions are shown. Some conclusions on initial adatom formation and diffusion are proposed and open questions are formulated. Keywords Elastic substrate mediated interactions on Fe-Cu(111) Fit to DFT configuration energies of Longo et al. (2006) Oscillating interactions Multisite interactions in small clusters Re-inspection of DFT calculated interactionsIn the following the adatom interactions calculated with DFT [3] will be re-inspected. They contain valuable information and are the base for the subsequent analysis. Their Fig. 1 shows pair interactions as function of distance and Fig. 4 shows dimer-dimer interactions as function of distance. The distances reflect the grid of high symmetry Fe adatom positions on Cu(111). Surface gridThe high symmetry grid on the Cu(111) surface is spanned by the Cu crystal vectors a={1,-1,0} and b={0,1,-1}. In the following surface coordinates (m,n) will be used, where (1,0)=a and (0,1)=b. In contrast to coordinates the basic data in Figs. 1 and 4 of [3] are labelled with surface directions like <100> and <010> which are not unique coordinates. It must be noted that (1,0) and (0,1) are not orthogonal but form an angle of 120°. Instead of coordinates also positions s i will be used below. DFT data analysisThe DFT calculated interactions in Figs. 1 and 4 of [3] contain information valuable for the later parameter search. Pair interactions in Fig.1 of [3] obey an obvious s -3 decay. Furthermore the most adatom-adatom pair 2 EAI 3-3a.nb

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Section: Open Questions and Further Aspectsmentioning

confidence: 99%

“…Interactions of adatoms are a subject of continuous interest, various different interaction mechanisms have been described in detail [1].…”

Section: Introductionmentioning

confidence: 99%

Elastic interactions of Fe adatoms on Cu(111) at the mesoscale

Kappus

2020

Surface Science

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“…Lau and Kohn [147] predicted such interactions to depend on distance as cos(2k F r)/r 5 . We note that for isotropic Fermi surfaces, there is a single k F value, whereas in general, one has to insert the Fermi vector pointing in the direction of the interaction [148,149]. The electronic interactions are oscillatory, and their 1/r 5 decay is steeper than the monotonic 1/r 3 decay of elastic interactions [150].…”

Section: Nucleation In the Presence Of Long-range Interactionsmentioning

confidence: 99%

Epitaxial Growth of Thin Films

Brune

2014

Surface and Interface Science

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This chapter gives an introduction to the epitaxial growth of thin films on solid substrates. The term epitaxy refers to the growth of a crystalline layer on (epi) the surface of a crystalline substrate, where the crystallographic orientation of the substrate surface imposes a crystalline order (taxis) onto the thin film. This implies that film elements can be grown, up to a certain thickness, in crystal structures differing from their bulk. If film and substrate have the same crystal lattices, but different lattice constants, the film will be under strain, that is, it will have a slightly different lattice constant than in its own bulk. Both effects, together with the electronic hybridization at the interface, lead to novel properties.One distinguishes homo-and heteroexpitaxy, where the former refers to the growth on one element on a crystal surface of its own and the latter refers to the more general case, where film and substrate materials are different. Note that the first distinguishes itself from crystal growth, as we will see in more detail later.We start this chapter by giving examples from technology, illustrating where thin epitaxial films are used and outlining potential applications that become reality once we are able to grow the respective thin film sequences. We then contrast thin film and crystal growth, respectively, with kinetics and thermodynamics of growth. We introduce the deposition techniques used in epitaxial thin film growth and then discuss the classical thermodynamic approach, which led to the definition of the growth modes. These modes refer to the morphology taken on by a system grown close to thermodynamic equilibrium. Often films are grown far away from equilibrium and their morphology is determined by kinetics, that is, it is the result of the microscopic path taken by the system during growth. This path is determined by the hierarchy of rates of the single atom, cluster or molecular precursor displacements as compared to the deposition rate. Owing to the importance of kinetics, we focus in the rest of the chapter on the kinetic description of growth. In order to simplify the topic, we start with coverages below one atomic layer that is referred to as a monolayer. The first submonolayer part will be on nucleation, followed by a discussion of island shapes that, very much like snowflakes, tell us about the elementary processes that took place during their formation. We then discuss island coarsening, either by evaporation of atoms from their edges, referred to as the Ostwald ripening, or by the diffusion and subsequent coalescence of entire islands, referred to as the

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“…Interactions of adatoms are a subject of continuous interest, various different interaction mechanisms have been described in detail [1]. Adatom structures like superlattices, nanodot arrays, nanostripes, strain relief patterns are interesting for various general and technological reasons; reviews were given in [2, 3,4,5].…”

Section: Introductionmentioning

confidence: 99%

“…Lateral interactions also govern the ordering behavior of adatoms and thus the catalytic activities of surfaces [6]. Lattice models are the discrete representations of surface properties and usable for predicting structure and phase diagrams of adatom configurations [1].…”

Section: Introductionmentioning

confidence: 99%

Lattice-gas Hamiltonian revisited: O-Pd(100)

Kappus

2020

Surface Science

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The methodology of deriving an adatom lattice-gas Hamiltonian (LGH) from first principles (FP) calculations is revisited. Such LGH cluster expansions compute a large set of lateral pair-, trio-, quarto interactions by solving a set of linear equations modelling regular adatom configurations and their FP energies. The basic assumption of truncating interaction terms beyond fifth nearest neighbors does not hold when adatoms show longer range interactions, e.g. substrate mediated elastic interactions. O-Pd(100) as a popular reference is used to propose a long range elastic interaction alternative including many-body trio-and quarto terms with just 3 parameters fitted to FP calculations. A key feature of the interaction alternative is its analytic nature, allowing statistical methods different from Monte Carlo simulations to derive surface order. The assumptions made are discussed and ways to further verify and apply the model are outlined.

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Interactions Between Adsorbate Particles

Cited by 34 publications

References 290 publications

Elastic interactions of Fe adatoms on Cu(111) at the mesoscale

Elastic interactions of Fe adatoms on Cu(111) at the mesoscale

Epitaxial Growth of Thin Films

Lattice-gas Hamiltonian revisited: O-Pd(100)

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