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...
| Main Authors: | , , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
2008
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| Summary: | 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. |
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