First principles slab calculations of the regular Cu/MgO(001) interface

Zhukovskii, Yuri F.; Kotomin, E. A.; Fuks, David; Dorfman, Simon

doi:10.1016/j.susc.2004.05.033

Cited by 15 publications

(7 citation statements)

References 38 publications

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“…For example, the coinage metals, which are characterized by a filled d shell plus an outer, unpaired s electron, are weakly bound to the surface (with adhesion energy less of 1 eV) because of the Pauli repulsion with the electron density of the oxide . The catalytic properties of systems formed by a single atom or small clusters absorbed on the regular and defected MgO surfaces have been studied by monitoring the absorption of probe molecules on the metal atoms. ,,− The real-time monitoring of cluster growth on MgO offered by GISAXS 9 has further promoted the study of the minimum structure configurations of metal clusters and extended deposition on regular and defected MgO(100) surfaces in order to extract information on the mechanism of nucleation and growth and on the modifications in structure and properties induced in the metal aggregate by absorption on the oxide surface. ,,− In particular, the study of the small clusters and extended deposition of coinage metals (Cu and Ag) has been performed through standard DFT calculations, − Car Parrinello calculations, − and a thermodynamic model describing the metal/oxide system in terms of a solid solution. , The general conclusion is that the Cu and Ag interactions with the regular surface are weak. Small clusters are absorbed in an upright position with negligible modifications with respect to the gas-phase structure and are able to diffuse over the surface through leapfrog, twisting, and rolling movements.…”

Section: Introductionmentioning

confidence: 99%

The Interaction of Coinage Metal Clusters with the MgO(100) Surface

Barcaro

Fortunelli

2005

J. Chem. Theory Comput.

115

150

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The results of a systematic study of the interaction of small coinage metal clusters (Mn, n = 1-3) and extended deposition (one and two MLs; ML = monolayer) with the regular and locally defected (Fs center and divacancy) neutral MgO(100) surface are presented. The calculations have been performed at the DFT level employing plane waves as a basis set and using a gradient-corrected exchange-correlation functional (PW91). The adhesion energy along the group follows a trend that can be rationalized in terms of the strength and "stickiness" of the metallic bond, electrostatic polarization effects, and chemical interactions. Coinage metal dimers and trimers are absorbed on the regular surface in an upright position with little modification with respect to the gas-phase structure and can easily diffuse from site to site (in the case of trimers, also because of their fluxional character). In the case of extended deposition, the adhesion energy increases when passing from one to two MLs because of a "metal-on-top" stabilization mechanism. Neutral localized defects on the surface such as the Fs center (generated by a missing O atom) and the double vacancy (generated by a missing MgO dimer) act as strong trapping centers for small clusters and remarkably increase the adhesion of metal slabs to the surface in the case of extended deposition. At variance with the Fs center, the double vacancy induces a strong structural and energetic modification of the surrounding oxide lattice, varying also as a function of the metal deposition. A peculiar structural rearrangement consisting of the segregation of the metal slab into "islands" on the surface is observed in the case of one ML Cu and (to a lesser extent) Au.

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Section: Introductionmentioning

confidence: 99%

The Interaction of Coinage Metal Clusters with the MgO(100) Surface

Barcaro

Fortunelli

2005

J. Chem. Theory Comput.

115

150

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“…The importance of interfaces essentially lies in the fact that physical and chemical properties may change dramatically at or near the interface itself. The significance of metal-ceramic interfaces in so many technological relevant composite materials and thin film electronic devices is strongly reflected in the continuing and extensive studies for many decades 1 2 3 4 5 6 7 8 9 10 11 . It is apparent that atoms at or near the interface do not all possess the same local environment.…”

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confidence: 99%

“…The Cu-MgO interface is a model system for analyzing metal-ceramic interfaces 1 2 3 4 5 6 7 8 9 10 11 . Both Cu and MgO are fcc lattices, and due to their different lattice parameter ( a MgO = 0.42105 nm and a Cu = 0.36148 nm), a large mismatch of 14.1% exists between the two lattices.…”

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confidence: 99%

The peculiarity of the metal-ceramic interface

Zhang

Cazottes

et al. 2015

Sci Rep

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Important properties of materials are strongly influenced or controlled by the presence of solid interfaces, i.e. from the atomic arrangement in a region which is a few atomic spacing wide. Using the quantitative analysis of atom column positions enabled by CS-corrected transmission electron microscopy and theoretical calculations, atom behaviors at and adjacent to the interface was carefully explored. A regular variation of Cu interplanar spacing at a representative metal-ceramic interface was experimentally revealed, i.e. Cu-MgO (001). We also found the periodic fluctuations of the Cu and Mg atomic positions triggered by the interfacial geometrical misfit dislocations, which are partially verified by theoretical calculations using empirical potential approach. Direct measurements of the bond length of Cu-O at the coherent regions of the interface showed close correspondence with theoretical results. By successively imaging of geometrical misfit dislocations at different crystallographic directions, the strain fields around the interfacial geometrical misfit dislocation are quantitatively demonstrated at a nearly three-dimensional view. A quantitative evaluation between the measured and calculated strain fields using simplified model around the geometrical misfit dislocation is shown.

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“…However, they could undergo a severe problem consisting of poor adhesion at metal/ceramic interfaces. This is why an understanding of the adhesion mechanism is needed in order to control the nature of the interfacial bonding and the determination of the reversible work necessary to damage these interfacial bonds [7][8][9][10][11][12].…”

Section: Introductionmentioning

confidence: 99%

Acoustical Investigation of Adhesion in Liquid Metal–Ceramic Interfaces

Hadef¹,

Doghmane²,

Kamli³

2018

Metallofiz. Noveishie Tekhnol.

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In this paper, we briefly review and analyse results of an acoustical investigation of adhesion in metal-ceramic interfaces based on the determination of the slope parameter, which is defined by the linear correlation between the work of adhesion of various liquid metal-ceramic systems and the sound propagation velocity of plate acoustical wave in the corresponding metals. The dependence of values of the work of adhesion slope parameter for several ceramic materials on the acoustic impedances of the corresponding ceramics is examined. The obtained results permit the interpretation of the wave propagation nature in these interfaces according to the existence and the excess of the interfacial bonding.

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First principles slab calculations of the regular Cu/MgO(001) interface

Cited by 15 publications

References 38 publications

The Interaction of Coinage Metal Clusters with the MgO(100) Surface

The Interaction of Coinage Metal Clusters with the MgO(100) Surface

The peculiarity of the metal-ceramic interface

Acoustical Investigation of Adhesion in Liquid Metal–Ceramic Interfaces

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