Behavior of hydrogen ions, atoms, and molecules in a-boron studied using density functional calculations
We examine the behavior of hydrogen ions, atoms, and molecules in a-boron using density functionalcalculations. Hydrogen behaves as a negative-U center, with positive H ions preferring to sit off-center oninterlayer bonds and negative H ions sitting preferably at in-plane sites between three B12 ico...
| Main Authors: | , , , , , , |
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| Format: | Journal Article |
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American Physical Society
2011
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| Online Access: | http://hdl.handle.net/20.500.11937/39398 |
| _version_ | 1848755580769927168 |
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| author | Wagner, P. Ewels, C. Suarez-Martinez, Irene Guiot, V. Cox, S. Lord, J. Briddon, P. |
| author_facet | Wagner, P. Ewels, C. Suarez-Martinez, Irene Guiot, V. Cox, S. Lord, J. Briddon, P. |
| author_sort | Wagner, P. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | We examine the behavior of hydrogen ions, atoms, and molecules in a-boron using density functionalcalculations. Hydrogen behaves as a negative-U center, with positive H ions preferring to sit off-center oninterlayer bonds and negative H ions sitting preferably at in-plane sites between three B12 icosahedra. Hydrogen atoms inside B12 icosahedral cages are unstable, drifting off-center and leaving the cage with only a 0.09 eV barrier. While H0 is extremely mobile (diffusion barrier 0.25 eV), H+ and H- have higher diffusion barriers of 0.9 eV. Once mobile, these defects will combine, forming H2 in the interstitial void space, which will remain trapped in the lattice until high temperatures. Based on these results we discuss potential differences for hydrogen behavior in -boron and compare with experimental muon-implantation data. |
| first_indexed | 2025-11-14T08:58:34Z |
| format | Journal Article |
| id | curtin-20.500.11937-39398 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T08:58:34Z |
| publishDate | 2011 |
| publisher | American Physical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-393982017-09-13T16:00:28Z Behavior of hydrogen ions, atoms, and molecules in a-boron studied using density functional calculations Wagner, P. Ewels, C. Suarez-Martinez, Irene Guiot, V. Cox, S. Lord, J. Briddon, P. We examine the behavior of hydrogen ions, atoms, and molecules in a-boron using density functionalcalculations. Hydrogen behaves as a negative-U center, with positive H ions preferring to sit off-center oninterlayer bonds and negative H ions sitting preferably at in-plane sites between three B12 icosahedra. Hydrogen atoms inside B12 icosahedral cages are unstable, drifting off-center and leaving the cage with only a 0.09 eV barrier. While H0 is extremely mobile (diffusion barrier 0.25 eV), H+ and H- have higher diffusion barriers of 0.9 eV. Once mobile, these defects will combine, forming H2 in the interstitial void space, which will remain trapped in the lattice until high temperatures. Based on these results we discuss potential differences for hydrogen behavior in -boron and compare with experimental muon-implantation data. 2011 Journal Article http://hdl.handle.net/20.500.11937/39398 10.1103/PhysRevB.83.024101 American Physical Society fulltext |
| spellingShingle | Wagner, P. Ewels, C. Suarez-Martinez, Irene Guiot, V. Cox, S. Lord, J. Briddon, P. Behavior of hydrogen ions, atoms, and molecules in a-boron studied using density functional calculations |
| title | Behavior of hydrogen ions, atoms, and molecules in a-boron studied using density functional calculations |
| title_full | Behavior of hydrogen ions, atoms, and molecules in a-boron studied using density functional calculations |
| title_fullStr | Behavior of hydrogen ions, atoms, and molecules in a-boron studied using density functional calculations |
| title_full_unstemmed | Behavior of hydrogen ions, atoms, and molecules in a-boron studied using density functional calculations |
| title_short | Behavior of hydrogen ions, atoms, and molecules in a-boron studied using density functional calculations |
| title_sort | behavior of hydrogen ions, atoms, and molecules in a-boron studied using density functional calculations |
| url | http://hdl.handle.net/20.500.11937/39398 |