Artículo
A theoretical study of a H-H pair on the BCC Fe(100) surface
Fecha de publicación:
08/2003
Editorial:
World Scientific
Revista:
Surface Review And Letters
ISSN:
0218-625X
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
Hydrogen adsorption on Fe(100) was analyzed using a semiempirical theoretical method. Calculations were performed using a Fe130 cluster. Adsorption sites for one and two hydrogen atoms on the surface correspond to local energy minima configurations. Changes in the electronic structure of surface Fe atoms were analyzed for the system without hydrogen and with one and two adsorbed hydrogen atoms. Fe atoms close to H weaken their metallic bond. This is due to the formation of H-Fe bonds. Hydrogen influences only its nearest neighbor Fe atoms. The H-H interaction was also analyzed and our results show that H-Fe interaction is much stronger than any possible H-H interaction. No additional decohesion is observed in the Fe-Fe bonds; however, more Fe-Fe bonds are affected.
Palabras clave:
Adsorption
,
Computer Simulation
,
Fe(100)
,
Hydrogen
Archivos asociados
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Identificadores
Colecciones
Articulos(CCT - BAHIA BLANCA)
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - BAHIA BLANCA
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - BAHIA BLANCA
Citación
Gonzalez, Estela Andrea; Brizuela, Graciela Petra; Pistonesi, Carolina; Juan, Alfredo; A theoretical study of a H-H pair on the BCC Fe(100) surface; World Scientific; Surface Review And Letters; 10; 4; 8-2003; 661-668
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