Density-Functional Studies of Cr Adsorbed on Polar ZnO Surfaces
2012 ◽
Vol 512-515
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pp. 1253-1256
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Keyword(s):
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.
2017 ◽
Vol 19
(5)
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pp. 3679-3687
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2015 ◽
Vol 17
(45)
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pp. 30598-30605
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2014 ◽
Vol 1015
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pp. 377-380
2020 ◽
Vol 22
(17)
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pp. 9677-9684
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2017 ◽
Vol 19
(23)
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pp. 15021-15029
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