Behavior of hydrogen ions, atoms, and molecules in a-boron studied using density functional calculations

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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...

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Bibliographic Details
Main Authors:	Wagner, P., Ewels, C., Suarez-Martinez, Irene, Guiot, V., Cox, S., Lord, J., Briddon, P.
Format:	Journal Article
Published:	American Physical Society 2011
Online Access:	http://hdl.handle.net/20.500.11937/39398

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