Local bond-electron-energy relaxation of Mo atomic clusters and solid skins
A combination of the tight-binding theory, bond order-length-strength correlation and nonbonding-electron polarization notion, photoelectron spectrometrics, and density functional theory calculations has enabled us to examine the effect of atomic undercoordination on the local bond-electron-energy r...
| Main Authors: | , , , , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2015
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| Subjects: | |
| Online Access: | https://hdl.handle.net/10356/96191 http://hdl.handle.net/10220/38483 |
| _version_ | 1811697285235474432 |
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| author | Zhou, Wei Bo, Maolin Wang, Yan Huang, Yongli Li, Can Sun, Chang Qing |
| author2 | School of Electrical and Electronic Engineering |
| author_facet | School of Electrical and Electronic Engineering Zhou, Wei Bo, Maolin Wang, Yan Huang, Yongli Li, Can Sun, Chang Qing |
| author_sort | Zhou, Wei |
| collection | NTU |
| description | A combination of the tight-binding theory, bond order-length-strength correlation and nonbonding-electron polarization notion, photoelectron spectrometrics, and density functional theory calculations has enabled us to examine the effect of atomic undercoordination on the local bond-electron-energy relaxation pertaining to Mo(100, 110) skins and atomic clusters. This exercise has led to the following quantitative information: (i) the atomic Mo 3d5/2 energy level located at 224.862 ± 0.004 eV shifts 2.707 eV deeper upon bulk formation; (ii) skin local bond is subject to 9.80% contraction; (iii) 5.952 e charge transfers from the inner to the outermost skin layer. Furthermore, the E4s level shifts from 61.229 eV for the Mo59 to 61.620 eV for the Mo15 cluster and the valence band undergoes a 1.057 eV upward shift. The globally positive core-level shift arises from the local quantum entrapment due to bond contraction and strength gain. The densely entrapped core electrons polarize the valence electrons and hence raise the valence band energy. |
| first_indexed | 2024-10-01T07:52:50Z |
| format | Journal Article |
| id | ntu-10356/96191 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T07:52:50Z |
| publishDate | 2015 |
| record_format | dspace |
| spelling | ntu-10356/961912020-03-07T14:02:38Z Local bond-electron-energy relaxation of Mo atomic clusters and solid skins Zhou, Wei Bo, Maolin Wang, Yan Huang, Yongli Li, Can Sun, Chang Qing School of Electrical and Electronic Engineering Language and Communication Centre DRNTU::Engineering::Materials::Energy materials A combination of the tight-binding theory, bond order-length-strength correlation and nonbonding-electron polarization notion, photoelectron spectrometrics, and density functional theory calculations has enabled us to examine the effect of atomic undercoordination on the local bond-electron-energy relaxation pertaining to Mo(100, 110) skins and atomic clusters. This exercise has led to the following quantitative information: (i) the atomic Mo 3d5/2 energy level located at 224.862 ± 0.004 eV shifts 2.707 eV deeper upon bulk formation; (ii) skin local bond is subject to 9.80% contraction; (iii) 5.952 e charge transfers from the inner to the outermost skin layer. Furthermore, the E4s level shifts from 61.229 eV for the Mo59 to 61.620 eV for the Mo15 cluster and the valence band undergoes a 1.057 eV upward shift. The globally positive core-level shift arises from the local quantum entrapment due to bond contraction and strength gain. The densely entrapped core electrons polarize the valence electrons and hence raise the valence band energy. Accepted version 2015-08-21T01:59:19Z 2019-12-06T19:26:47Z 2015-08-21T01:59:19Z 2019-12-06T19:26:47Z 2015 2015 Journal Article Zhou, W., Bo, M., Wang, Y., Huang, Y., Li, C., & Sun, C. Q. (2015). Local bond-electron-energy relaxation of Mo atomic clusters and solid skins. RSC Adv., 5(38), 29663-29668. 2046-2069 https://hdl.handle.net/10356/96191 http://hdl.handle.net/10220/38483 10.1039/C5RA00112A en RSC advances © 2015 The Royal Society of Chemistry. This is the author created version of a work that has been peer reviewed and accepted for publication by RSC Advances, The Royal Society of Chemistry. It incorporates referee’s comments but changes resulting from the publishing process, such as copyediting, structural formatting, may not be reflected in this document. The published version is available at: [http://dx.doi.org/10.1039/C5RA00112A]. 17 p. application/pdf |
| spellingShingle | DRNTU::Engineering::Materials::Energy materials Zhou, Wei Bo, Maolin Wang, Yan Huang, Yongli Li, Can Sun, Chang Qing Local bond-electron-energy relaxation of Mo atomic clusters and solid skins |
| title | Local bond-electron-energy relaxation of Mo atomic clusters and solid skins |
| title_full | Local bond-electron-energy relaxation of Mo atomic clusters and solid skins |
| title_fullStr | Local bond-electron-energy relaxation of Mo atomic clusters and solid skins |
| title_full_unstemmed | Local bond-electron-energy relaxation of Mo atomic clusters and solid skins |
| title_short | Local bond-electron-energy relaxation of Mo atomic clusters and solid skins |
| title_sort | local bond electron energy relaxation of mo atomic clusters and solid skins |
| topic | DRNTU::Engineering::Materials::Energy materials |
| url | https://hdl.handle.net/10356/96191 http://hdl.handle.net/10220/38483 |
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