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Article: Oxygenation mediating the valence density-of-states and work function of Ti(0001) skin
| Title | Oxygenation mediating the valence density-of-states and work function of Ti(0001) skin |
|---|---|
| Authors | |
| Issue Date | 2015 |
| Citation | Physical Chemistry Chemical Physics, 2015, v. 17, n. 15, p. 9867-9872 How to Cite? |
| Abstract | Consistency between density function theory calculations and photoelectron spectroscopy observations confirmed predictions based on the framework of bond-band-barrier (3B) correlation notation [Sun, Prog. Mater. Sci., 2003, 48, 521-685] that an oxygen adsorbate interacts with Ti(0001) skin atoms to form a tetrahedron with creation of four valence density-of-state features: O-Ti bonding electron pairs, O nonbonding lone pairs, Ti electronic holes, and Ti antibonding dipoles. Formation of the dipoles lowers the work function of the Ti(0001) skin and electron-hole generation turns the metallic Ti(0001) into the semiconductive O-Ti(0001). Findings confirm the universality of the 3B correlation in understanding the dynamics of oxygen chemisorption and the associated valence electrons involved in the process of oxidation. This journal is |
| Persistent Identifier | http://hdl.handle.net/10722/335773 |
| ISSN | 2021 Impact Factor: 3.945 2020 SCImago Journal Rankings: 1.053 |
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Li, Lei | - |
| dc.contributor.author | Meng, Fanling | - |
| dc.contributor.author | Tian, Hongwei | - |
| dc.contributor.author | Hu, Xiaoying | - |
| dc.contributor.author | Zheng, Weitao | - |
| dc.contributor.author | Sun, Chang Q. | - |
| dc.date.accessioned | 2023-12-28T08:48:39Z | - |
| dc.date.available | 2023-12-28T08:48:39Z | - |
| dc.date.issued | 2015 | - |
| dc.identifier.citation | Physical Chemistry Chemical Physics, 2015, v. 17, n. 15, p. 9867-9872 | - |
| dc.identifier.issn | 1463-9076 | - |
| dc.identifier.uri | http://hdl.handle.net/10722/335773 | - |
| dc.description.abstract | Consistency between density function theory calculations and photoelectron spectroscopy observations confirmed predictions based on the framework of bond-band-barrier (3B) correlation notation [Sun, Prog. Mater. Sci., 2003, 48, 521-685] that an oxygen adsorbate interacts with Ti(0001) skin atoms to form a tetrahedron with creation of four valence density-of-state features: O-Ti bonding electron pairs, O nonbonding lone pairs, Ti electronic holes, and Ti antibonding dipoles. Formation of the dipoles lowers the work function of the Ti(0001) skin and electron-hole generation turns the metallic Ti(0001) into the semiconductive O-Ti(0001). Findings confirm the universality of the 3B correlation in understanding the dynamics of oxygen chemisorption and the associated valence electrons involved in the process of oxidation. This journal is | - |
| dc.language | eng | - |
| dc.relation.ispartof | Physical Chemistry Chemical Physics | - |
| dc.title | Oxygenation mediating the valence density-of-states and work function of Ti(0001) skin | - |
| dc.type | Article | - |
| dc.description.nature | link_to_subscribed_fulltext | - |
| dc.identifier.doi | 10.1039/c4cp05985a | - |
| dc.identifier.scopus | eid_2-s2.0-84926512844 | - |
| dc.identifier.volume | 17 | - |
| dc.identifier.issue | 15 | - |
| dc.identifier.spage | 9867 | - |
| dc.identifier.epage | 9872 | - |