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Chemisorption of group-III metals on the Si(111) and Ge(111) surfaces: An ab initio study
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Chemisorption of group-III metal adatoms on Si(111) and Ge(111) has been studied through the ab initio Hartree-Fock method including nonempirical pseudopotentials and using cluster models to simulate the surface. Three different high-symmetry sites (atop, eclipsed, and open) have been considered by using X4H9, X4H7, and X6H9 (X=Si,Ge) cluster models. In a first step, ideal surface geometries have been used. Metal-induced reconstruction upon chemisorption has also been taken into account. Equilibrium distances, binding energies, and vibrational frequencies have been obtained and compared with available experimental data. From binding-energy considerations, the atop and eclipsed sites seem to be the most favorable ones and thus a coadsorption picture may be suggested. Group-III metals exhibit a similar behavior and the same is true for Si(111) and Ge(111) surfaces when chemisorption is considered.
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RICART, Josep M., RUBIO MARTÍNEZ, Jaime and ILLAS I RIERA, Francesc. Chemisorption of group-III metals on the Si(111) and Ge(111) surfaces: An ab initio study. Physical Review B. 1990. Vol. 42, num. 8, pags. 5212-5220. ISSN 0163-1829. [consulted: 24 of June of 2026]. Available at: https://hdl.handle.net/2445/9771