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http://hdl.handle.net/2445/9771
Title: | Chemisorption of group-III metals on the Si(111) and Ge(111) surfaces: An ab initio study |
Author: | Ricart, Josep M. Rubio Martínez, Jaime Illas i Riera, Francesc |
Keywords: | Química de superfícies Absorció Sòlids Semiconductors Teoria de l'aproximació Surface chemistry Absorption Solids Semiconductors Approximation theory |
Issue Date: | 1990 |
Publisher: | The American Physical Society |
Abstract: | 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. |
Note: | Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.42.5212 |
It is part of: | Physical Review B, 1990, vol. 42, núm. 8, p. 5212-5220. |
URI: | http://hdl.handle.net/2445/9771 |
Related resource: | http://dx.doi.org/10.1103/PhysRevB.42.5212 |
ISSN: | 0163-1829 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
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