The relative stabilities of various possible structures for hydrogen terminated GaAs͑001͒ surfaces have been studied at coverages ranging from 0.5 to 2.0 hydrogen atoms per surface gallium atom. We have used the local density approximation with a localized atomic orbital basis set and norm conserving pseudopotentials. The results are compared with experimental scanning tunneling microscopy images of these surfaces. We have also mapped the total energy of the system during recombinative desorption as a function of the hydrogen atomic coordinates and deduced thermal desorption rates from this data. It is concluded that hydrogen exposure of the GaAs(001)-c(4ϫ4) reconstructed surface leads to H-Ga terminated surfaces with a hydrogen coverage between 0.5 and 1 hydrogen atoms per surface gallium atom and mixed c(4ϫ2) and c(2ϫ2) domains. Terminal and bridging hydrogen adsorption sites are identified.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.