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 |
| Published: |
American Physical Society
2011
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| Online Access: | http://hdl.handle.net/20.500.11937/39398 |