Density-Functional Studies of Cr Adsorbed on Polar ZnO Surfaces

Zi Nan Zhang; Guo You Gan; Li Hui Wang; Ji Kang Yan; Jian Hong Yi; Jing Hong Du; Jia Min Zhang

doi:10.4028/www.scientific.net/KEM.512-515.1253

Paper Titles

Dielectric Properties and Photocatalytic Activity of Single Phase BFO Prepared by Chemical Coprecipitation
p.1235

Preparation and Dielectric Properties of Cr Doped Multiferroic BiFeO₃
p.1240

Properties of BiFeO₃ Thin Films Prepared with Self-Assembled Monolayers by Liquid Phase Deposition
p.1244

Preparation of Nd and Co Co-Doped BiFeO₃ Thin Films Co-Doping Nd and Co by Sol-Gel Method
p.1249

Density-Functional Studies of Cr Adsorbed on Polar ZnO Surfaces
p.1253

Study on Electronic Properties of ZnO Doped with Cr, Mn and Co by First Principles
p.1257

La Doped Layered Structure Low-Voltage ZnO Varistor
p.1263

Solid-State Reaction and Gas Sensor Properties of Porous SnO₂-In₂O₃ Composites
p.1268

Donor Solid Solubility and Microstructure of Nb-Doped TiO₂ Ceramic Varistor
p.1273

HomeKey Engineering MaterialsKey Engineering Materials Vols. 512-515Density-Functional Studies of Cr Adsorbed on Polar...

Density-Functional Studies of Cr Adsorbed on Polar ZnO Surfaces

Abstract:

The atomic structure and electronic properties of Cr adsorbed on polar ZnO surfaces is studied using first-principles calculations based on density functional theory. It is found that the Cr atom at the on top of O forms a strong ionic bond, the electrons transfer from Cr to O atoms. The Cr atom is adsorbed at the hcp-hollow site on Zn-terminated surface forms metallic bonding with the surface Zn atom, shows a free-electron-like behavior. The adsorbed atoms could not effect more atoms in ZnO due to a strong screening of ZnO to the outside metal, the character of adsorption surfaces is only decided by the atoms near the surface.

You might also be interested in these eBooks

View Preview

Info:

Periodical:

Key Engineering Materials (Volumes 512-515)

Pages:

1253-1256

DOI:

https://doi.org/10.4028/www.scientific.net/KEM.512-515.1253

Citation:

Cite this paper

Online since:

June 2012

Authors:

Zi Nan Zhang, Guo You Gan, Li Hui Wang, Ji Kang Yan, Jian Hong Yi, Jing Hong Du, Jia Min Zhang

Keywords:

Adsorption, Chromium, Density Function Theory (DFT), Surfactant, Zinc Oxide (ZnO)

Export:

RIS, BibTeX

Price:

Permissions CCC:

Request Permissions

Permissions PLS:

Request Permissions

Сopyright:

Citation:

References

[1] Y F Dong, L J Brillson. First-Principles studies of Metal(111)/ZnO{0001} Interfaces, J. Journal of Electronic Materials, 37(2008) 743-748.

DOI: 10.1007/s11664-007-0295-1

Google Scholar

[2] Christof Wöll. The chemistry and physics of zinc oxide surfaces, J.Progress in Surface Science, 82 (2007) 55-120.

Google Scholar

[3] S Y Wei, Z G Wang, Z X Yang. First-principles studies on the Au surfactant on polar ZnO surfaces,J. Physics Letters A, 363(2007) 327-331.

DOI: 10.1016/j.physleta.2006.12.028

Google Scholar

[4] W Fan, H Xu. First-principles calculations of reconstructed [0001] ZnO nanowires, J. Phys. Rev. B, 76(2007) 073302.

Google Scholar

[5] Y. Noel, C. M. Zicovich-Wilson. Polarization properties of ZnO and BeO: An ab initio study through the Berry phase and Wannier functions approaches, J. Phys. Rev. B, 65(2001) 014111.

DOI: 10.1103/physrevb.65.014111

Google Scholar

[6] S. A. Chevtchenko, J. C. Moore, Ü. Özgür,. Comparative study of the (0001) and (000) surfaces of ZnO, J. Appl. Phys. Lett., 89(2006) 182111.

Google Scholar

[7] M D Segall, P J D Lindan, M J Probert, First-principles simulation: ideas, illustrations and the CASTEP code, J. Phys.Condens. Matter, 14(2002) 2717-2722.

DOI: 10.1088/0953-8984/14/11/301

Google Scholar

[8] Z S Lin, Paul D. Bristowe. Microscopic characteristics of the Ag(111)/ZnO(0001) interface present in optical coatings, J. Phys. Rev. B, 75(2007) 205423.

Google Scholar