Atomic and electronic structure of the corundum (0001) surface: comparison with surface spectroscopies

Puchin, V.E.; Gale, Julian D.; Shluger, Alexander L.; Kotomin, E. A.; Günster, Jens; Brause, M.; Kempter, V.

doi:10.1016/s0039-6028(96)00971-5

Cited by 101 publications

(66 citation statements)

References 20 publications

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“…The Perdew-Wang functional (PWGGA [22]) was mainly used in a posteriori electron correlation corrections. To perform better CRYSTAL simulations on corundum, Catti et al [23] modified the all-electron basis sets used in previous α-Al 2 O 3 studies [12,13] by introducing a 3d-polarization function in addition to sp-polarization functions and by re-optimizing core and valence shells. Thus, for aluminium and oxygen ions, we use 8(s)-511(sp)-1(d) and 8(s)-411(sp)-1(d) BSs, respectively [23].…”

Section: Methods and Modelmentioning

confidence: 99%

“…Figure 1. Top view of the oxygen plane of the corundum (0001) substrate, as optimized in [13], and two neighboring aluminium planes positioned above and below the oxygen plane (green circles with different internal patterns). In these planes, Al 3+ ions form a hexagonal network with a rhombic unit cell, whereas O 2− ions form a more complicated regular structure containing equilateral triangles of three different sizes.…”

Section: Methods and Modelmentioning

confidence: 99%

“…1. All the O 2− ions in the bulk corundum are equivalent; its slab structure optimized by Puchin et al [13] forms a periodic network of equilateral triangles with b 1 , b 2 and b 3 sides (2.64 Å, 2.74 Å and 2.87 Å, respectively), as well as versatile triangles positioned between them (Fig. 1).…”

Section: Methods and Modelmentioning

confidence: 99%

“…The lower stability of the O-terminated substrate as compared to the Al-terminated one, as well as the presence of O-termination on the defective α-Al 2 O 3 (0001) surface (containing either steps or flat areas in the vicinity of vacancies in the outermost layer of the Al 3+ sublattice [11]) could be responsible for some conflicting results [9,10]. The presence of hydrogen on this substrate and its further hydroxylation could also help to explain the discrepancies between some theoretical estimates [12][13][14][15] and experimental measurements [8][9][10] concerning the relaxation of the surface and subsurface crystalline layers of pure corundum.…”

Section: Introductionmentioning

confidence: 96%

“…In our previous investigation of Ag adsorption sites on α-Al 2 O 3 (0001) [16], using the periodic Hartree-Fock method with a posteriori electron correlation corrections (hereafter HF-CC method), we found two favorable adsorption sites for 1/3 ML silver coverage of the O-terminated α- Puchin et al [13]. These are:…”

Section: Introductionmentioning

confidence: 97%

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A First-Principles Study of the Ag/a-Al2O3(0001) Interface

Zhukovskii

Kotomin

Herschend

et al. 2001

IJMS

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Ab initio simulations of the Ag/α-Al 2 O 3 (0001) interface have been performed for periodic slab models. We have considered Al-and O-terminated corundum surfaces, low and high substrate coverages by silver, as well as the two preferred Ag adsorption sites. The two different terminations give rise to qualitatively different results: silver physisorption on the Al-terminated substrate and chemisorption on O-terminated one. The latter could be treated as a possible model for the defective Al-terminated substrate, where the outermost aluminium ions are removed (completely or partly). This makes O-terminated surface highly reactive towards a deposited metal, in order to restore initial corundum stoichiometry.

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Section: Methods and Modelmentioning

confidence: 99%

Section: Methods and Modelmentioning

confidence: 99%

Section: Methods and Modelmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 96%

Section: Introductionmentioning

confidence: 97%

See 3 more Smart Citations

A First-Principles Study of the Ag/a-Al2O3(0001) Interface

Zhukovskii

Kotomin

Herschend

et al. 2001

IJMS

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Ab Initio Quantum Simulation in Solid State Chemistry

Dovesi

Civalleri

Roetti

et al. 2005

Reviews in Computational Chemistry

228

235

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Characterization of aluminum–organic‐stabilized platinum–colloid networks with electron and photon spectroscopies

Beuermann¹,

Maus‐Friedrichs²,

Krischok³

et al. 2003

Applied Organom Chemis

Self Cite

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We have measured and interpreted the ultraviolet (HeI) and X-ray photoelectron spectra and the metastable impact electron spectra (MIES) from aluminum-organic-stabilized platinum-colloids and colloid networks, deposited on silicon substrates and characterized by X-ray photoelectron spectroscopy, scanning Auger electron microscopy and transmission electron microscopy. MIES, in particular, gives information on the electronic structure of the spacer molecules interconnecting the colloids.In addition, changes in the electronic structure of the platinum clusters that are induced by different spacer molecules were identified by means of X-ray absorption near-edge structure measurements at the platinum L III -edge of these materials. This combination of techniques was also employed to follow the chemical changes that occur upon heating of the network in situ. It turns out that the thermal decomposition of the network is driven by the disintegration of the spacer molecules. Moreover, less sintering of the colloidal particles occurs in the networked systems than in unconnected particles. Most of the networked platinum-particles are still present in their original shape even after the destruction of spacer molecules. This observation could be linked to the encapsulation of these platinum particles into an (Al-O) protecting shell.

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Atomic and electronic structure of the corundum (0001) surface: comparison with surface spectroscopies

Cited by 101 publications

References 20 publications

A First-Principles Study of the Ag/a-Al2O3(0001) Interface

A First-Principles Study of the Ag/a-Al2O3(0001) Interface

Ab Initio Quantum Simulation in Solid State Chemistry

Characterization of aluminum–organic‐stabilized platinum–colloid networks with electron and photon spectroscopies

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