Calculation of the electronic structure of the polar ZnO(0001) surface by the DV-Xα cluster method

Kuwabara, Rika; Adachi, Hirohiko; Morimoto, Takeshi

doi:10.1016/0039-6028(88)90336-6

Cited by 23 publications

(3 citation statements)

References 20 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Theoretical predictions for the atomic structure, electronic structure, and/or stability of the polar faces of ZnO have relied on electrostatic arguments [6], or embedded-cluster [185][186][187] or slab calculations [188,189]. Using electrostatic considerations, Nosker et al [6] have predicted that surface stability may be reached either by removing 1/4 of the outer atoms on each termination, leading to a reconstructed configuration, or by faceting, the latter process yielding a lower surface energy.…”

Section: The Wurtzite (0001) and (0001) Surfacesmentioning

confidence: 99%

Polar oxide surfaces

Noguera

2000

J. Phys.: Condens. Matter

808

818

View full text Add to dashboard Cite

In the light of recent experimental as well as theoretical studies, we summarize our present understanding of polar oxide surfaces and examine fundamental issues regarding their stability. The focus is on the surface atomic configurations (relaxations, reconstructions, non-stoichiometry, etc) obtained under specific preparation conditions and their associated electronic structure. We discuss several mechanisms at work on polar surfaces, such as relaxation effects, change of covalency in the surface layers, partial filling of surface states, and stoichiometry variations, and try to assess their actual efficiency for cancelling the polarity.

show abstract

Section: The Wurtzite (0001) and (0001) Surfacesmentioning

confidence: 99%

Polar oxide surfaces

Noguera

2000

J. Phys.: Condens. Matter

808

818

View full text Add to dashboard Cite

show abstract

“…[15][16][17][18][19] Additionally, kinetic studies about hydrogen adsorption on industrial ternary Cu/ZnO/Al 2 O 3 catalysts have been carried out. 20 A variety of techniques, such as (high pressure) thermal desorption, 14,15 ESR, 15 NMR, 15 IR spectroscopy, 18,19 photoluminescence, 17 surface conductivity measurements, 21,22 LEED, 14,[23][24][25] and theoretical studies 26,27 have been conducted. In most studies on powders the exposure to hydrogen is carried out by backfilling the measuring chamber at pressures of 1-15 bar.…”

Section: Introductionmentioning

confidence: 99%

Adsorption of hydrogen on the polar O–ZnO surface: a molecular beam study

Kunat

Burghaus

Wöll

2003

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

“…Previous theoretical cluster calculations of the zinc oxide surfaces and adsorption process include the discrete variational (DV) x-a model, 27,28 semiempirical (INDO/S), 29 and extend Hückel methods 30 Refs. 27 and 30 in Table II agree with the experimental value of the crystal bulk (3.3 eV).…”

Section: Resultsmentioning

confidence: 99%

Model for zinc oxide varistor

et al. 1998

View full text Add to dashboard Cite

Zinc oxide varistors are very complex systems, and the dominant mechanism of voltage barrier formation in these systems has not been well established. Yet the MNDO quantum mechanical theoretical calculation was used in this work to determine the most probable defect type at the surface of a ZnO cluster. The proposed model represents well the semiconducting nature as well as the defects at the ZnO bulk and surface. The model also shows that the main adsorption species that provide stability at the ZnO surface are O 2 , O 2 2 , and O 2 .

show abstract

Calculation of the electronic structure of the polar ZnO(0001) surface by the DV-Xα cluster method

Cited by 23 publications

References 20 publications

Polar oxide surfaces

Polar oxide surfaces

Adsorption of hydrogen on the polar O–ZnO surface: a molecular beam study

Model for zinc oxide varistor

Contact Info

Product

Resources

About