Molecular Dynamics in Ag2B12H12 Studied by Nuclear Magnetic Resonance
We present a molecular dynamics study of the low-temperature polymorph of silver closo-borate α-Ag2B12H12, which is a promising ionic conductor. By means of 1H and 11B nuclear magnetic resonance spectroscopy, we identified two dynamic processes in the system that involve the movements of B12H122- ca...
| Main Authors: | , , , , |
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| Format: | Journal Article |
| Language: | English |
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AMER CHEMICAL SOC
2021
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| Subjects: | |
| Online Access: | http://purl.org/au-research/grants/arc/FT160100303 http://hdl.handle.net/20.500.11937/90584 |
| _version_ | 1848765394829967360 |
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| author | Gradisěk, A. Jørgensen, M. Paskevicius, Mark Hansen, B.R.S. Jensen, T.R. |
| author_facet | Gradisěk, A. Jørgensen, M. Paskevicius, Mark Hansen, B.R.S. Jensen, T.R. |
| author_sort | Gradisěk, A. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | We present a molecular dynamics study of the low-temperature polymorph of silver closo-borate α-Ag2B12H12, which is a promising ionic conductor. By means of 1H and 11B nuclear magnetic resonance spectroscopy, we identified two dynamic processes in the system that involve the movements of B12H122- cages: fast rotations with an activation energy of 308 meV and tumbling of the cages at lower temperatures with an activation energy of 67 meV. Fast rotations are known to facilitate the diffusion of Ag+ ions (the activation energy of 482 meV for ion jumps was determined from solid-state ionic conductivity measurements) while the tumbling motions are likely made possible by either impurities or local disorder, allowing for easier reorientations of the boron cages. |
| first_indexed | 2025-11-14T11:34:34Z |
| format | Journal Article |
| id | curtin-20.500.11937-90584 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T11:34:34Z |
| publishDate | 2021 |
| publisher | AMER CHEMICAL SOC |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-905842023-03-24T05:14:45Z Molecular Dynamics in Ag2B12H12 Studied by Nuclear Magnetic Resonance Gradisěk, A. Jørgensen, M. Paskevicius, Mark Hansen, B.R.S. Jensen, T.R. Science & Technology Physical Sciences Technology Chemistry, Physical Nanoscience & Nanotechnology Materials Science, Multidisciplinary Chemistry Science & Technology - Other Topics Materials Science SODIUM SUPERIONIC CONDUCTION REORIENTATIONAL DYNAMICS ANION REORIENTATIONS IONIC-CONDUCTIVITY SOLID ELECTROLYTES LITHIUM SALTS NA MOTION We present a molecular dynamics study of the low-temperature polymorph of silver closo-borate α-Ag2B12H12, which is a promising ionic conductor. By means of 1H and 11B nuclear magnetic resonance spectroscopy, we identified two dynamic processes in the system that involve the movements of B12H122- cages: fast rotations with an activation energy of 308 meV and tumbling of the cages at lower temperatures with an activation energy of 67 meV. Fast rotations are known to facilitate the diffusion of Ag+ ions (the activation energy of 482 meV for ion jumps was determined from solid-state ionic conductivity measurements) while the tumbling motions are likely made possible by either impurities or local disorder, allowing for easier reorientations of the boron cages. 2021 Journal Article http://hdl.handle.net/20.500.11937/90584 10.1021/acs.jpcc.1c00528 English http://purl.org/au-research/grants/arc/FT160100303 http://creativecommons.org/licenses/by/4.0/ AMER CHEMICAL SOC fulltext |
| spellingShingle | Science & Technology Physical Sciences Technology Chemistry, Physical Nanoscience & Nanotechnology Materials Science, Multidisciplinary Chemistry Science & Technology - Other Topics Materials Science SODIUM SUPERIONIC CONDUCTION REORIENTATIONAL DYNAMICS ANION REORIENTATIONS IONIC-CONDUCTIVITY SOLID ELECTROLYTES LITHIUM SALTS NA MOTION Gradisěk, A. Jørgensen, M. Paskevicius, Mark Hansen, B.R.S. Jensen, T.R. Molecular Dynamics in Ag2B12H12 Studied by Nuclear Magnetic Resonance |
| title | Molecular Dynamics in Ag2B12H12 Studied by Nuclear Magnetic Resonance |
| title_full | Molecular Dynamics in Ag2B12H12 Studied by Nuclear Magnetic Resonance |
| title_fullStr | Molecular Dynamics in Ag2B12H12 Studied by Nuclear Magnetic Resonance |
| title_full_unstemmed | Molecular Dynamics in Ag2B12H12 Studied by Nuclear Magnetic Resonance |
| title_short | Molecular Dynamics in Ag2B12H12 Studied by Nuclear Magnetic Resonance |
| title_sort | molecular dynamics in ag2b12h12 studied by nuclear magnetic resonance |
| topic | Science & Technology Physical Sciences Technology Chemistry, Physical Nanoscience & Nanotechnology Materials Science, Multidisciplinary Chemistry Science & Technology - Other Topics Materials Science SODIUM SUPERIONIC CONDUCTION REORIENTATIONAL DYNAMICS ANION REORIENTATIONS IONIC-CONDUCTIVITY SOLID ELECTROLYTES LITHIUM SALTS NA MOTION |
| url | http://purl.org/au-research/grants/arc/FT160100303 http://hdl.handle.net/20.500.11937/90584 |