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Abstract:

The bonding of H and H-H pairs to Fe is analyzed using qualitative electronic calculations in the framework of the atom superposition and electron delocalization molecular orbital cluster (ASED-MO) method. The changes in the electronic structure of bcc Fe upon introduction of a (a/2)[11̄1] mixed dislocation are compared with Fe surfaces. A comparison is drawn with H adsorption at the Fe (1̄12) surface. H in the bulk Fe with dislocations prefers to be near the dislocation core, acting as a trap for H. The Fe atoms are initially more strongly bonded to each other as a consequence of a dislocation introduction (an internal surface); the Fe-H interaction decreases the Fe-Fe bond strength. The H effect is limited to its first Fe neighbor. An analysis of the orbital interaction reveals that the Fe-H bonding involves mainly the Fe 4s and H 1s orbitals. A second H is approximated to the minimum energy region when one H is previously positioned. The orbital population analysis reveals some H-H association. The H-Fe interaction is compared with that produced in other defects (vacancies and stacking faults).

Registro:

Documento: Artículo
Título:Hydrogen on the Fe (1̄12) surface and hydrogen pairs near bcc mixed (a/2)[11̄1] dislocation: Electronic structure
Autor:Juan, A.; Brizuela, G.; Irigoyen, B.; Gesari, S.
Ciudad:Amsterdam
Filiación:Departamento de Física, Univ. Nac. Sur, Av. Alem 1253, 8000, Bahía Blanca, Argentina
Universidad de Buenos Aires, Cd. Univ., Pabellon Industrias, P., Buenos Aires, Argentina
Palabras clave:Bond strength (chemical); Computer simulation; Diffusion in solids; Dislocations (crystals); Electronic structure; Gas adsorption; Hydrogen bonds; Mathematical models; Phase interfaces; Point defects; Single crystals; Stacking faults; Electron delocalization molecular orbital cluster (ASED-MO) method; Low index single crystals; Iron
Año:2000
Volumen:466
Número:1-3
Página de inicio:97
Página de fin:110
DOI: http://dx.doi.org/10.1016/S0039-6028(00)00736-6
Título revista:Surface Science
Título revista abreviado:Surf Sci
ISSN:00396028
CODEN:SUSCA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00396028_v466_n1-3_p97_Juan

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Citas:

---------- APA ----------
Juan, A., Brizuela, G., Irigoyen, B. & Gesari, S. (2000) . Hydrogen on the Fe (1̄12) surface and hydrogen pairs near bcc mixed (a/2)[11̄1] dislocation: Electronic structure. Surface Science, 466(1-3), 97-110.
http://dx.doi.org/10.1016/S0039-6028(00)00736-6
---------- CHICAGO ----------
Juan, A., Brizuela, G., Irigoyen, B., Gesari, S. "Hydrogen on the Fe (1̄12) surface and hydrogen pairs near bcc mixed (a/2)[11̄1] dislocation: Electronic structure" . Surface Science 466, no. 1-3 (2000) : 97-110.
http://dx.doi.org/10.1016/S0039-6028(00)00736-6
---------- MLA ----------
Juan, A., Brizuela, G., Irigoyen, B., Gesari, S. "Hydrogen on the Fe (1̄12) surface and hydrogen pairs near bcc mixed (a/2)[11̄1] dislocation: Electronic structure" . Surface Science, vol. 466, no. 1-3, 2000, pp. 97-110.
http://dx.doi.org/10.1016/S0039-6028(00)00736-6
---------- VANCOUVER ----------
Juan, A., Brizuela, G., Irigoyen, B., Gesari, S. Hydrogen on the Fe (1̄12) surface and hydrogen pairs near bcc mixed (a/2)[11̄1] dislocation: Electronic structure. Surf Sci. 2000;466(1-3):97-110.
http://dx.doi.org/10.1016/S0039-6028(00)00736-6