Energy barriers of single-adatoms diffusion on unreconstructed and reconstructed (110) surfaces

Matrane, I.; Mazroui, M.; Sbiaai, K.; Eddiai, Adil; Boughaleb, Y.

doi:10.1140/epjb/e2017-80235-0

Cited by 5 publications

(2 citation statements)

References 52 publications

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“…Even though crystals usually crystallize in highly symmetric structures, the symmetry of their surfaces is often dierent from that of the bulk. One of the reasons for it is surface reconstruction, which can lead to a change of the height of the energy barriers [7] and the geometry of the surface [8,9]. Other reasons can be presence of steps at the surface [10,11] or defects [12].…”

Section: J Stat Mech (2018) 053208mentioning

confidence: 99%

Collective diffusion of dense adsorbate at surfaces of arbitrary geometry

Mińkowski¹,

Załuska‐Kotur²

2018

J. Stat. Mech.

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Convenient variational formula for collective diffusion of many particles adsorbed at lattices of arbitrary geometry is formulated. The approach allows to find the expressions for the diffusion coefficient for any value of the system's coverage. It is assumed that particles interact via onsite repulsion excluding double site occupancy. It is shown that the method can be applied to various systems of different geometry. Examples of real systems such as GaAs with specific energetic landscapes are also presented. Diffusion of Ga adatoms on GaAs(001) surface reconstructed in two different symmetries is studied. It is shown how increasing Ga coverage changes the character of diffusion from isotropic two-dimensional into highly anisotropic, almost one-dimensional. It is shown how important the role of the inter-particle correlations is, which influence the value of the collective diffusion coefficient at higher coverages.PACS numbers:

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Section: J Stat Mech (2018) 053208mentioning

confidence: 99%

Collective diffusion of dense adsorbate at surfaces of arbitrary geometry

Mińkowski¹,

Załuska‐Kotur²

2018

J. Stat. Mech.

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“…In order to clarify the role of the surface in the catalyzed debromination process, we have considered that copper adatoms self-diffuse already at low temperatures having the lowest energy barrier along the [11̅0] crystallographic direction. − It might be expected that these Cu atoms are sufficient to promote the chemical exothermic reaction that leads to the debromination mechanism. Our calculations (Figure c–e and Supporting Information) demonstrate that the molecule interacts with a Cu adatom at the S termination.…”

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confidence: 99%

Cooperative Action for Molecular Debromination Reaction on Cu(110)

2018

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Copper is the paradigmatic catalyzer of the Ullmann cross-coupling reaction. Despite this, its role in the reaction is still under debate. Here, we shed light on the mechanistic steps of debromination, characterizing a prototypical molecule, namely 4,7-dibromobenzo[c]-1,2,5-thiadiazole (2Br-BTD), deposited on a Cu(110) surface. By means of scanning probe techniques and first principle calculations, we demonstrate the oxidative addition of Cu atoms leading to a −C−Cu−Br metal− organic complex. The scission of the strongly bound bromine atoms requires the cooperative action of neighboring complexes resulting in the formation of Cucoordinated BTD structures.

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