Toggle Main Menu Toggle Search

Open Access padlockePrints

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

Lookup NU author(s): Professor Patrick Briddon


Full text for this publication is not currently held within this repository. Alternative links are provided below where available.


We examine the behavior of hydrogen ions, atoms, and molecules in alpha-boron using density functional calculations. Hydrogen behaves as a negative-U center, with positive H ions preferring to sit off-center on interlayer bonds and negative H ions sitting preferably at in-plane sites between three B-12 icosahedra. Hydrogen atoms inside B-12 icosahedral cages are unstable, drifting off-center and leaving the cage with only a 0.09 eV barrier. While H-0 is extremely mobile (diffusion barrier 0.25 eV), H+ and H- have higher diffusion barriers of 0.9 eV. Once mobile, these defects will combine, forming H-2 in the interstitial void space, which will remain trapped in the lattice until high temperatures. Based on these results we discuss potential differences for hydrogen behavior in beta-boron and compare with experimental muon-implantation data.

Publication metadata

Author(s): Wagner P, Ewels CP, Suarez-Martinez I, Guiot V, Cox SFJ, Lord JS, Briddon PR

Publication type: Article

Publication status: Published

Journal: Physical Review B

Year: 2011

Volume: 83

Issue: 2

Print publication date: 01/01/2011

ISSN (print): 1098-0121

ISSN (electronic): 1550-235X

Publisher: American Physical Society


DOI: 10.1103/PhysRevB.83.024101


Altmetrics provided by Altmetric


Funder referenceFunder name
ANR-09-NANO-016-01French National Agency (ANR)