Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 24, Issue 38, Pages -Publisher
IOP Publishing Ltd
DOI: 10.1088/0953-8984/24/38/385801
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Funding
- European Funds for Regional Development [UDA-POIG.01.03.01-14-155/09]
- Interdisciplinary Centre for Mathematical and Computational Modelling (ICM) of the Warsaw University [G44-23]
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The changes in the atomic and electronic structure of Si- and C-terminated hexagonal SiC{0001} surfaces resulting from on-surface and subsurface hydrogen adsorption have been studied within the density functional theory framework. Hydrogen coverages ranging from a submonolayer to one monolayer were considered. Our results show that a monolayer of adsorbed H almost completely suppresses the relaxation of the SiC surface atomic layers. On both terminations H binds strongly to the surface and the binding is about 2 eV stronger in on-surface sites than subsurface. Hydrogen binding to the C-terminated surface varies very little with coverage and is distinctly stronger than to the Si-terminated surface.
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