DFT calculations of KI crystals formed within single-walled carbon nanotubes
Density functional theory calculations are used to obtain structures for KI crystals formed within single-walled carbon nanotubes. The predicted structures are compared with experimental specimen exit plane wavefunctions restored from focal series of high-resolution electron microscope images. These...
| المؤلفون الرئيسيون: | , , , |
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| التنسيق: | Journal article |
| اللغة: | English |
| منشور في: |
2008
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| _version_ | 1826280309914599424 |
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| author | Sceats, E Green, M Kirkland, A Green, J |
| author_facet | Sceats, E Green, M Kirkland, A Green, J |
| author_sort | Sceats, E |
| collection | OXFORD |
| description | Density functional theory calculations are used to obtain structures for KI crystals formed within single-walled carbon nanotubes. The predicted structures are compared with experimental specimen exit plane wavefunctions restored from focal series of high-resolution electron microscope images. These comparisons show good agreement between the calculated structure for KI@(12,12). The calculations also predict that surface rumples invert as the crystal becomes more compressed. © 2008 Elsevier B.V. All rights reserved. |
| first_indexed | 2024-03-07T00:11:46Z |
| format | Journal article |
| id | oxford-uuid:797a2192-0fe2-4838-8f89-9809cc8bcc32 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T00:11:46Z |
| publishDate | 2008 |
| record_format | dspace |
| spelling | oxford-uuid:797a2192-0fe2-4838-8f89-9809cc8bcc322022-03-26T20:37:39ZDFT calculations of KI crystals formed within single-walled carbon nanotubesJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:797a2192-0fe2-4838-8f89-9809cc8bcc32EnglishSymplectic Elements at Oxford2008Sceats, EGreen, MKirkland, AGreen, JDensity functional theory calculations are used to obtain structures for KI crystals formed within single-walled carbon nanotubes. The predicted structures are compared with experimental specimen exit plane wavefunctions restored from focal series of high-resolution electron microscope images. These comparisons show good agreement between the calculated structure for KI@(12,12). The calculations also predict that surface rumples invert as the crystal becomes more compressed. © 2008 Elsevier B.V. All rights reserved. |
| spellingShingle | Sceats, E Green, M Kirkland, A Green, J DFT calculations of KI crystals formed within single-walled carbon nanotubes |
| title | DFT calculations of KI crystals formed within single-walled carbon nanotubes |
| title_full | DFT calculations of KI crystals formed within single-walled carbon nanotubes |
| title_fullStr | DFT calculations of KI crystals formed within single-walled carbon nanotubes |
| title_full_unstemmed | DFT calculations of KI crystals formed within single-walled carbon nanotubes |
| title_short | DFT calculations of KI crystals formed within single-walled carbon nanotubes |
| title_sort | dft calculations of ki crystals formed within single walled carbon nanotubes |
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