Adsorption properties of transition metal atoms on strongly correlated NiO(001) surfaces with surface oxygen vacancies

Junjin Jeon; Byung Deok Yu; Sangil Hyun

doi:10.1016/j.cap.2015.03.003

Adsorption properties of transition metal atoms on strongly correlated NiO(001) surfaces with surface oxygen vacancies

Junjin Jeon, Byung Deok Yu, Sangil Hyun

Department of Physics

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

Using first-principles density functional theory combined with on-site Coulomb repulsion U, we have systematically studied the adsorption properties of transition metal (TM) atoms on strongly correlated NiO(001) surfaces with F_s centers (surface O vacancies). For the TM atoms, the adsorption on F_s centers is 1.26-3.18 eV more stable compared to positions near the surface O sites of defect-free NiO(001) surfaces. This indicates that F_s centers play an important role in the binding of TM atoms on O-defective NiO(001) surfaces. An analysis of the electronic structures and the charge redistribution for the adsorption of TM atoms on defective NiO(001) has been performed. The TM atoms are negatively charged, with charges ranging from -0.29 to -0.73 |e|. The TM-related states caused by interactions between TMs and surface defect states are found in the gap region of NiO. These results provide important information about controlling and understanding the adsorption properties of TM atoms on metal-supported ultrathin NiO films with surface defects like F_s centers.

Original language	English
Pages (from-to)	679-682
Number of pages	4
Journal	Current Applied Physics
Volume	15
Issue number	6
DOIs	https://doi.org/10.1016/j.cap.2015.03.003
State	Published - 1 Jun 2015

Keywords

Adsorption and electronic structures
First-principles calculations
NiO(001) surfaces
O vacancy
Transition metal

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title = "Adsorption properties of transition metal atoms on strongly correlated NiO(001) surfaces with surface oxygen vacancies",

abstract = "Using first-principles density functional theory combined with on-site Coulomb repulsion U, we have systematically studied the adsorption properties of transition metal (TM) atoms on strongly correlated NiO(001) surfaces with Fs centers (surface O vacancies). For the TM atoms, the adsorption on Fs centers is 1.26-3.18 eV more stable compared to positions near the surface O sites of defect-free NiO(001) surfaces. This indicates that Fs centers play an important role in the binding of TM atoms on O-defective NiO(001) surfaces. An analysis of the electronic structures and the charge redistribution for the adsorption of TM atoms on defective NiO(001) has been performed. The TM atoms are negatively charged, with charges ranging from -0.29 to -0.73 |e|. The TM-related states caused by interactions between TMs and surface defect states are found in the gap region of NiO. These results provide important information about controlling and understanding the adsorption properties of TM atoms on metal-supported ultrathin NiO films with surface defects like Fs centers.",

keywords = "Adsorption and electronic structures, First-principles calculations, NiO(001) surfaces, O vacancy, Transition metal",

author = "Junjin Jeon and Yu, {Byung Deok} and Sangil Hyun",

year = "2015",

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doi = "10.1016/j.cap.2015.03.003",

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T1 - Adsorption properties of transition metal atoms on strongly correlated NiO(001) surfaces with surface oxygen vacancies

AU - Jeon, Junjin

AU - Yu, Byung Deok

AU - Hyun, Sangil

PY - 2015/6/1

Y1 - 2015/6/1

N2 - Using first-principles density functional theory combined with on-site Coulomb repulsion U, we have systematically studied the adsorption properties of transition metal (TM) atoms on strongly correlated NiO(001) surfaces with Fs centers (surface O vacancies). For the TM atoms, the adsorption on Fs centers is 1.26-3.18 eV more stable compared to positions near the surface O sites of defect-free NiO(001) surfaces. This indicates that Fs centers play an important role in the binding of TM atoms on O-defective NiO(001) surfaces. An analysis of the electronic structures and the charge redistribution for the adsorption of TM atoms on defective NiO(001) has been performed. The TM atoms are negatively charged, with charges ranging from -0.29 to -0.73 |e|. The TM-related states caused by interactions between TMs and surface defect states are found in the gap region of NiO. These results provide important information about controlling and understanding the adsorption properties of TM atoms on metal-supported ultrathin NiO films with surface defects like Fs centers.

AB - Using first-principles density functional theory combined with on-site Coulomb repulsion U, we have systematically studied the adsorption properties of transition metal (TM) atoms on strongly correlated NiO(001) surfaces with Fs centers (surface O vacancies). For the TM atoms, the adsorption on Fs centers is 1.26-3.18 eV more stable compared to positions near the surface O sites of defect-free NiO(001) surfaces. This indicates that Fs centers play an important role in the binding of TM atoms on O-defective NiO(001) surfaces. An analysis of the electronic structures and the charge redistribution for the adsorption of TM atoms on defective NiO(001) has been performed. The TM atoms are negatively charged, with charges ranging from -0.29 to -0.73 |e|. The TM-related states caused by interactions between TMs and surface defect states are found in the gap region of NiO. These results provide important information about controlling and understanding the adsorption properties of TM atoms on metal-supported ultrathin NiO films with surface defects like Fs centers.

KW - Adsorption and electronic structures

KW - First-principles calculations

KW - NiO(001) surfaces

KW - O vacancy

KW - Transition metal

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Adsorption properties of transition metal atoms on strongly correlated NiO(001) surfaces with surface oxygen vacancies

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