We calculate the equilibrium structure of a monolayer of H chemisorbed on GaAs(110), and show that is characterized by the full removal of the substrate relaxation and by a counterrelaxation of about -5 degrees.The corresponding vibration frequencies of the H-subtrate bonds and chemisorption induced changes in the electronic structure are also calculated, and found in good agreementwith the available experimental data.
Chemisorption of H on GaAs(110): a first-principle calculation / Bertoni, Carlo Maria; M., Buongiorno Nardelli; F., Bernardini; F., Finocchi; Molinari, Elisa. - In: EUROPHYSICS LETTERS. - ISSN 0295-5075. - STAMPA. - 13:(1990), pp. 653-658. [10.1209/0295-5075/13/7/014]
Chemisorption of H on GaAs(110): a first-principle calculation.
BERTONI, Carlo Maria;MOLINARI, Elisa
1990
Abstract
We calculate the equilibrium structure of a monolayer of H chemisorbed on GaAs(110), and show that is characterized by the full removal of the substrate relaxation and by a counterrelaxation of about -5 degrees.The corresponding vibration frequencies of the H-subtrate bonds and chemisorption induced changes in the electronic structure are also calculated, and found in good agreementwith the available experimental data.
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