Atomic configuration of hydrogenated and clean tantalum(111) surfaces : bond relaxation, energy entrapment and electron polarization
By studying the tantalum (Ta)(111) surface with X-ray photoemission spectroscopy and density functional theory, we determined binding energy values for the clean Ta(111) (+3.068 eV) and hydrogenated Ta(111) (+3.421 eV) surfaces with an isolated atom level of 18.977 eV. Using the bond–band barrier an...
| Main Authors: | , , , , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2020
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| Subjects: | |
| Online Access: | https://hdl.handle.net/10356/142159 |
| _version_ | 1826121321439821824 |
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| author | Bo, Maolin Li, Lei Guo, Yongling Yao, Chuang Peng, Cheng Sun, Changqing |
| author2 | School of Electrical and Electronic Engineering |
| author_facet | School of Electrical and Electronic Engineering Bo, Maolin Li, Lei Guo, Yongling Yao, Chuang Peng, Cheng Sun, Changqing |
| author_sort | Bo, Maolin |
| collection | NTU |
| description | By studying the tantalum (Ta)(111) surface with X-ray photoemission spectroscopy and density functional theory, we determined binding energy values for the clean Ta(111) (+3.068 eV) and hydrogenated Ta(111) (+3.421 eV) surfaces with an isolated atom level of 18.977 eV. Using the bond–band barrier and zone-selective electron spectroscopy correlation, we investigated the mechanism of hydrogenation adsorption on the Ta(111) surface. We found the local densities of states of the first layer of Ta atoms in the reconstructed structure, which formed on the adsorbent hydrogen of the surface chemical bond contracts and dipole polarization. Moreover, we showed that on the Ta(111) surface, the hydrogen-induced surface core level shifts are dominated by quantum entrapment and are proportional to the calculated hybridized orbitals of the valence band. The latter is therefore correlated to the local surface chemical reactivity and is useful for other adsorbate systems on transition metals. |
| first_indexed | 2024-10-01T05:30:45Z |
| format | Journal Article |
| id | ntu-10356/142159 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T05:30:45Z |
| publishDate | 2020 |
| record_format | dspace |
| spelling | ntu-10356/1421592020-06-16T08:36:22Z Atomic configuration of hydrogenated and clean tantalum(111) surfaces : bond relaxation, energy entrapment and electron polarization Bo, Maolin Li, Lei Guo, Yongling Yao, Chuang Peng, Cheng Sun, Changqing School of Electrical and Electronic Engineering Engineering::Electrical and electronic engineering Transition Metal Adsorption Zone-selective Electron Spectroscopy By studying the tantalum (Ta)(111) surface with X-ray photoemission spectroscopy and density functional theory, we determined binding energy values for the clean Ta(111) (+3.068 eV) and hydrogenated Ta(111) (+3.421 eV) surfaces with an isolated atom level of 18.977 eV. Using the bond–band barrier and zone-selective electron spectroscopy correlation, we investigated the mechanism of hydrogenation adsorption on the Ta(111) surface. We found the local densities of states of the first layer of Ta atoms in the reconstructed structure, which formed on the adsorbent hydrogen of the surface chemical bond contracts and dipole polarization. Moreover, we showed that on the Ta(111) surface, the hydrogen-induced surface core level shifts are dominated by quantum entrapment and are proportional to the calculated hybridized orbitals of the valence band. The latter is therefore correlated to the local surface chemical reactivity and is useful for other adsorbate systems on transition metals. 2020-06-16T08:36:22Z 2020-06-16T08:36:22Z 2018 Journal Article Bo, M., Li, L., Guo, Y., Yao, C., Peng, C., & Sun, C. (2018). Atomic configuration of hydrogenated and clean tantalum(111) surfaces : bond relaxation, energy entrapment and electron polarization. Applied Surface Science, 427, 1182-1188. doi:10.1016/j.apsusc.2017.09.117 0169-4332 https://hdl.handle.net/10356/142159 10.1016/j.apsusc.2017.09.117 2-s2.0-85029690534 427 1182 1188 en Applied Surface Science © 2017 Elsevier B.V. All rights reserved. |
| spellingShingle | Engineering::Electrical and electronic engineering Transition Metal Adsorption Zone-selective Electron Spectroscopy Bo, Maolin Li, Lei Guo, Yongling Yao, Chuang Peng, Cheng Sun, Changqing Atomic configuration of hydrogenated and clean tantalum(111) surfaces : bond relaxation, energy entrapment and electron polarization |
| title | Atomic configuration of hydrogenated and clean tantalum(111) surfaces : bond relaxation, energy entrapment and electron polarization |
| title_full | Atomic configuration of hydrogenated and clean tantalum(111) surfaces : bond relaxation, energy entrapment and electron polarization |
| title_fullStr | Atomic configuration of hydrogenated and clean tantalum(111) surfaces : bond relaxation, energy entrapment and electron polarization |
| title_full_unstemmed | Atomic configuration of hydrogenated and clean tantalum(111) surfaces : bond relaxation, energy entrapment and electron polarization |
| title_short | Atomic configuration of hydrogenated and clean tantalum(111) surfaces : bond relaxation, energy entrapment and electron polarization |
| title_sort | atomic configuration of hydrogenated and clean tantalum 111 surfaces bond relaxation energy entrapment and electron polarization |
| topic | Engineering::Electrical and electronic engineering Transition Metal Adsorption Zone-selective Electron Spectroscopy |
| url | https://hdl.handle.net/10356/142159 |
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