The Experts below are selected from a list of 312 Experts worldwide ranked by ideXlab platform
Yongming Sui - One of the best experts on this subject based on the ideXlab platform.
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THEORETICAL STUDY OF THE ADSORPTION AND DIFFUSION OF Oxygen Atom ON O-TERMINATED ZnO$(000\bar 1)$ SURFACE
NANO, 2014Co-Authors: Liang Qiao, Yi Zeng, Shujie Liu, Lijun Song, Yongming SuiAbstract:The adsorption and diffusion of Oxygen Atom on the O-terminated ZnO$(000\bar 1)$ surface have been systematically investigated based on first-principles density functional theory. The results show that the surface relaxation of the ZnO$(000\bar 1)$ surface is significant. In the view of the maximization of the adsorption energy, the preferred site for the adsorption of Oxygen Atom is the top-O site above the Oxygen Atom of the first Zn–O bilayer. There is chemical bond formed between the adsorbed Oxygen Atom and the Oxygen Atom on the surface, which will result in the redistribution of the charges. The charges transfer from the ZnO surface to the adsorbed Oxygen Atom, which will heighten the surface potential of ZnO surface and increase the surface work function. Moreover, the diffusion of the Oxygen Atom on the ZnO surface has also been investigated, and the potential barriers of the diffusion have been identified to reveal the adsorption stability.
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THEORETICAL STUDY OF THE ADSORPTION AND DIFFUSION OF Oxygen Atom ON O-TERMINATED ZnO$(000\bar 1)$ SURFACE
Nano, 2014Co-Authors: Liang Qiao, Yi Zeng, Shujie Liu, Lijun Song, Yongming SuiAbstract:The adsorption and diffusion of Oxygen Atom on the O -terminated ZnO [Formula: see text] surface have been systematically investigated based on first-principles density functional theory. The results show that the surface relaxation of the ZnO [Formula: see text] surface is significant. In the view of the maximization of the adsorption energy, the preferred site for the adsorption of Oxygen Atom is the top- O site above the Oxygen Atom of the first Zn – O bilayer. There is chemical bond formed between the adsorbed Oxygen Atom and the Oxygen Atom on the surface, which will result in the redistribution of the charges. The charges transfer from the ZnO surface to the adsorbed Oxygen Atom, which will heighten the surface potential of ZnO surface and increase the surface work function. Moreover, the diffusion of the Oxygen Atom on the ZnO surface has also been investigated, and the potential barriers of the diffusion have been identified to reveal the adsorption stability.
Liang Qiao - One of the best experts on this subject based on the ideXlab platform.
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THEORETICAL STUDY OF THE ADSORPTION AND DIFFUSION OF Oxygen Atom ON O-TERMINATED ZnO$(000\bar 1)$ SURFACE
Nano, 2014Co-Authors: Liang Qiao, Yi Zeng, Shujie Liu, Lijun Song, Yongming SuiAbstract:The adsorption and diffusion of Oxygen Atom on the O -terminated ZnO [Formula: see text] surface have been systematically investigated based on first-principles density functional theory. The results show that the surface relaxation of the ZnO [Formula: see text] surface is significant. In the view of the maximization of the adsorption energy, the preferred site for the adsorption of Oxygen Atom is the top- O site above the Oxygen Atom of the first Zn – O bilayer. There is chemical bond formed between the adsorbed Oxygen Atom and the Oxygen Atom on the surface, which will result in the redistribution of the charges. The charges transfer from the ZnO surface to the adsorbed Oxygen Atom, which will heighten the surface potential of ZnO surface and increase the surface work function. Moreover, the diffusion of the Oxygen Atom on the ZnO surface has also been investigated, and the potential barriers of the diffusion have been identified to reveal the adsorption stability.
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THEORETICAL STUDY OF THE ADSORPTION AND DIFFUSION OF Oxygen Atom ON O-TERMINATED ZnO$(000\bar 1)$ SURFACE
NANO, 2014Co-Authors: Liang Qiao, Yi Zeng, Shujie Liu, Lijun Song, Yongming SuiAbstract:The adsorption and diffusion of Oxygen Atom on the O-terminated ZnO$(000\bar 1)$ surface have been systematically investigated based on first-principles density functional theory. The results show that the surface relaxation of the ZnO$(000\bar 1)$ surface is significant. In the view of the maximization of the adsorption energy, the preferred site for the adsorption of Oxygen Atom is the top-O site above the Oxygen Atom of the first Zn–O bilayer. There is chemical bond formed between the adsorbed Oxygen Atom and the Oxygen Atom on the surface, which will result in the redistribution of the charges. The charges transfer from the ZnO surface to the adsorbed Oxygen Atom, which will heighten the surface potential of ZnO surface and increase the surface work function. Moreover, the diffusion of the Oxygen Atom on the ZnO surface has also been investigated, and the potential barriers of the diffusion have been identified to reveal the adsorption stability.
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Adsorption of Oxygen Atom on Zn-terminated (0001) surface of wurtzite ZnO: A density-functional theory investigation
Physica E: Low-dimensional Systems and Nanostructures, 2013Co-Authors: Liang Qiao, Yi Zeng, Hui Zhang, L.j. Song, Shujie LiuAbstract:Abstract Using first-principles density-functional theory, the structures, stabilities, and electronic structures of the clean and Oxygen Atom adsorbed Zn-terminated (0001) polar surface of wurtzite ZnO have been systematically investigated. The clean polar surface exhibits n-type conductivity. The calculations of the adsorption energy indicate that the hollow (H) site at the hexagon center of the ZnO surface is the most stable site for the adsorption of Oxygen Atom. The adsorption of Oxygen Atom is an exothermic process, and the adsorption is chemisorption. After the adsorption of Oxygen Atom, the work function of the ZnO surface increases. This indicates that the adsorbed Oxygen Atom is expected to withdraw electrons from the surface and there is charge transfer from the surface to the adsorbed Oxygen Atom, which will cause the increase of the resistance. For the ZnO surface with adsorbed Oxygen Atom at the H site, the work function is the lowest. Furthermore, the modifications of the electronic structures of ZnO surface by the adsorption of Oxygen Atom have been investigated in terms of the electron density difference and density of states. The results indicate that there are ionic bonds formed between the surface zinc and adsorbed Oxygen Atoms. After the adsorption of Oxygen Atom, the Fermi level shifts down and the n-type conduction characteristic is significantly weakened.
Shujie Liu - One of the best experts on this subject based on the ideXlab platform.
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THEORETICAL STUDY OF THE ADSORPTION AND DIFFUSION OF Oxygen Atom ON O-TERMINATED ZnO$(000\bar 1)$ SURFACE
Nano, 2014Co-Authors: Liang Qiao, Yi Zeng, Shujie Liu, Lijun Song, Yongming SuiAbstract:The adsorption and diffusion of Oxygen Atom on the O -terminated ZnO [Formula: see text] surface have been systematically investigated based on first-principles density functional theory. The results show that the surface relaxation of the ZnO [Formula: see text] surface is significant. In the view of the maximization of the adsorption energy, the preferred site for the adsorption of Oxygen Atom is the top- O site above the Oxygen Atom of the first Zn – O bilayer. There is chemical bond formed between the adsorbed Oxygen Atom and the Oxygen Atom on the surface, which will result in the redistribution of the charges. The charges transfer from the ZnO surface to the adsorbed Oxygen Atom, which will heighten the surface potential of ZnO surface and increase the surface work function. Moreover, the diffusion of the Oxygen Atom on the ZnO surface has also been investigated, and the potential barriers of the diffusion have been identified to reveal the adsorption stability.
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THEORETICAL STUDY OF THE ADSORPTION AND DIFFUSION OF Oxygen Atom ON O-TERMINATED ZnO$(000\bar 1)$ SURFACE
NANO, 2014Co-Authors: Liang Qiao, Yi Zeng, Shujie Liu, Lijun Song, Yongming SuiAbstract:The adsorption and diffusion of Oxygen Atom on the O-terminated ZnO$(000\bar 1)$ surface have been systematically investigated based on first-principles density functional theory. The results show that the surface relaxation of the ZnO$(000\bar 1)$ surface is significant. In the view of the maximization of the adsorption energy, the preferred site for the adsorption of Oxygen Atom is the top-O site above the Oxygen Atom of the first Zn–O bilayer. There is chemical bond formed between the adsorbed Oxygen Atom and the Oxygen Atom on the surface, which will result in the redistribution of the charges. The charges transfer from the ZnO surface to the adsorbed Oxygen Atom, which will heighten the surface potential of ZnO surface and increase the surface work function. Moreover, the diffusion of the Oxygen Atom on the ZnO surface has also been investigated, and the potential barriers of the diffusion have been identified to reveal the adsorption stability.
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Adsorption of Oxygen Atom on Zn-terminated (0001) surface of wurtzite ZnO: A density-functional theory investigation
Physica E: Low-dimensional Systems and Nanostructures, 2013Co-Authors: Liang Qiao, Yi Zeng, Hui Zhang, L.j. Song, Shujie LiuAbstract:Abstract Using first-principles density-functional theory, the structures, stabilities, and electronic structures of the clean and Oxygen Atom adsorbed Zn-terminated (0001) polar surface of wurtzite ZnO have been systematically investigated. The clean polar surface exhibits n-type conductivity. The calculations of the adsorption energy indicate that the hollow (H) site at the hexagon center of the ZnO surface is the most stable site for the adsorption of Oxygen Atom. The adsorption of Oxygen Atom is an exothermic process, and the adsorption is chemisorption. After the adsorption of Oxygen Atom, the work function of the ZnO surface increases. This indicates that the adsorbed Oxygen Atom is expected to withdraw electrons from the surface and there is charge transfer from the surface to the adsorbed Oxygen Atom, which will cause the increase of the resistance. For the ZnO surface with adsorbed Oxygen Atom at the H site, the work function is the lowest. Furthermore, the modifications of the electronic structures of ZnO surface by the adsorption of Oxygen Atom have been investigated in terms of the electron density difference and density of states. The results indicate that there are ionic bonds formed between the surface zinc and adsorbed Oxygen Atoms. After the adsorption of Oxygen Atom, the Fermi level shifts down and the n-type conduction characteristic is significantly weakened.
Yi Zeng - One of the best experts on this subject based on the ideXlab platform.
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THEORETICAL STUDY OF THE ADSORPTION AND DIFFUSION OF Oxygen Atom ON O-TERMINATED ZnO$(000\bar 1)$ SURFACE
Nano, 2014Co-Authors: Liang Qiao, Yi Zeng, Shujie Liu, Lijun Song, Yongming SuiAbstract:The adsorption and diffusion of Oxygen Atom on the O -terminated ZnO [Formula: see text] surface have been systematically investigated based on first-principles density functional theory. The results show that the surface relaxation of the ZnO [Formula: see text] surface is significant. In the view of the maximization of the adsorption energy, the preferred site for the adsorption of Oxygen Atom is the top- O site above the Oxygen Atom of the first Zn – O bilayer. There is chemical bond formed between the adsorbed Oxygen Atom and the Oxygen Atom on the surface, which will result in the redistribution of the charges. The charges transfer from the ZnO surface to the adsorbed Oxygen Atom, which will heighten the surface potential of ZnO surface and increase the surface work function. Moreover, the diffusion of the Oxygen Atom on the ZnO surface has also been investigated, and the potential barriers of the diffusion have been identified to reveal the adsorption stability.
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THEORETICAL STUDY OF THE ADSORPTION AND DIFFUSION OF Oxygen Atom ON O-TERMINATED ZnO$(000\bar 1)$ SURFACE
NANO, 2014Co-Authors: Liang Qiao, Yi Zeng, Shujie Liu, Lijun Song, Yongming SuiAbstract:The adsorption and diffusion of Oxygen Atom on the O-terminated ZnO$(000\bar 1)$ surface have been systematically investigated based on first-principles density functional theory. The results show that the surface relaxation of the ZnO$(000\bar 1)$ surface is significant. In the view of the maximization of the adsorption energy, the preferred site for the adsorption of Oxygen Atom is the top-O site above the Oxygen Atom of the first Zn–O bilayer. There is chemical bond formed between the adsorbed Oxygen Atom and the Oxygen Atom on the surface, which will result in the redistribution of the charges. The charges transfer from the ZnO surface to the adsorbed Oxygen Atom, which will heighten the surface potential of ZnO surface and increase the surface work function. Moreover, the diffusion of the Oxygen Atom on the ZnO surface has also been investigated, and the potential barriers of the diffusion have been identified to reveal the adsorption stability.
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Adsorption of Oxygen Atom on Zn-terminated (0001) surface of wurtzite ZnO: A density-functional theory investigation
Physica E: Low-dimensional Systems and Nanostructures, 2013Co-Authors: Liang Qiao, Yi Zeng, Hui Zhang, L.j. Song, Shujie LiuAbstract:Abstract Using first-principles density-functional theory, the structures, stabilities, and electronic structures of the clean and Oxygen Atom adsorbed Zn-terminated (0001) polar surface of wurtzite ZnO have been systematically investigated. The clean polar surface exhibits n-type conductivity. The calculations of the adsorption energy indicate that the hollow (H) site at the hexagon center of the ZnO surface is the most stable site for the adsorption of Oxygen Atom. The adsorption of Oxygen Atom is an exothermic process, and the adsorption is chemisorption. After the adsorption of Oxygen Atom, the work function of the ZnO surface increases. This indicates that the adsorbed Oxygen Atom is expected to withdraw electrons from the surface and there is charge transfer from the surface to the adsorbed Oxygen Atom, which will cause the increase of the resistance. For the ZnO surface with adsorbed Oxygen Atom at the H site, the work function is the lowest. Furthermore, the modifications of the electronic structures of ZnO surface by the adsorption of Oxygen Atom have been investigated in terms of the electron density difference and density of states. The results indicate that there are ionic bonds formed between the surface zinc and adsorbed Oxygen Atoms. After the adsorption of Oxygen Atom, the Fermi level shifts down and the n-type conduction characteristic is significantly weakened.
Bing Wang - One of the best experts on this subject based on the ideXlab platform.
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the electronic structure of Oxygen Atom vacancy and hydroxyl impurity defects on titanium dioxide 110 surface
Journal of Chemical Physics, 2009Co-Authors: Taketoshi Minato, Yasuyuki Sainoo, Hiroyuki S Kato, Kenichi Aika, Maki Kawai, Jin Zhao, Hrvoje Petek, Tian Huang, Wei He, Bing WangAbstract:Introducing a charge into a solid such as a metal oxide through chemical, electrical, or optical means can dramatically change its chemical or physical properties. To minimize its free energy, a lattice will distort in a material specific way to accommodate (screen) the Coulomb and exchange interactions presented by the excess charge. The carrier-lattice correlation in response to these interactions defines the spatial extent of the perturbing charge and can impart extraordinary physical and chemical properties such as superconductivity and catalytic activity. Here we investigate by experiment and theory the Atomically resolved distribution of the excess charge created by a single Oxygen Atom vacancy and a hydroxyl (OH) impurity defects on rutile TiO2(110) surface. Contrary to the conventional model where the charge remains localized at the defect, scanning tunneling microscopy and density functional theory show it to be delocalized over multiple surrounding titanium Atoms. The characteristic charge distr...
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the electronic structure of Oxygen Atom vacancy and hydroxyl impurity defects on titanium dioxide 110 surface
Journal of Chemical Physics, 2009Co-Authors: Taketoshi Minato, Yasuyuki Sainoo, Kenichi Aika, Maki Kawai, Jin Zhao, Hrvoje Petek, Tian Huang, Yousoo Kim, H Kato, Bing WangAbstract:Introducing a charge into a solid such as a metal oxide through chemical, electrical, or optical means can dramatically change its chemical or physical properties. To minimize its free energy, a lattice will distort in a material specific way to accommodate (screen) the Coulomb and exchange interactions presented by the excess charge. The carrier-lattice correlation in response to these interactions defines the spatial extent of the perturbing charge and can impart extraordinary physical and chemical properties such as superconductivity and catalytic activity. Here we investigate by experiment and theory the Atomically resolved distribution of the excess charge created by a single Oxygen Atom vacancy and a hydroxyl (OH) impurity defects on rutile TiO(2)(110) surface. Contrary to the conventional model where the charge remains localized at the defect, scanning tunneling microscopy and density functional theory show it to be delocalized over multiple surrounding titanium Atoms. The characteristic charge distribution controls the chemical, photocatalytic, and electronic properties of TiO(2) surfaces.
