Hydrogen on the Fe (1̄12) surface and hydrogen pairs near bcc mixed (a/2)[11̄1] dislocation: Electronic structure

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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 dis...

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Detalles Bibliográficos
Autor principal: Juan, A.
Otros Autores: Brizuela, G., Irigoyen, B., Gesari, S.
Formato: Acta de conferencia Capítulo de libro
Lenguaje:Inglés
Publicado: Elsevier Science B.V. 2000
Acceso en línea:Registro en Scopus
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100 1 |a Juan, A. 
245 1 0 |a Hydrogen on the Fe (1̄12) surface and hydrogen pairs near bcc mixed (a/2)[11̄1] dislocation: Electronic structure 
260 |b Elsevier Science B.V.  |c 2000 
270 1 0 |m Juan, A.; Universidad Nacional del Sur, Bahia Blanca, Argentina 
506 |2 openaire  |e Política editorial 
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520 3 |a 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).  |l eng 
536 |a Detalles de la financiación: Agencia Nacional de Promoción Científica y Tecnológica, PICT 12-03576 
536 |a Detalles de la financiación: The authors thank Professor R. Hoffmann for stimulating discussions. Our work was supported by ANPCyT (PICT 12-03576), Fundación Antorchas and Departamento de Fı́sica UNS. We are grateful to M. Laborde and N. Amadeo from PINMATE (UBA, Argentina). We thank the referees for their helpful suggestions. A. Juan is a member of CONICET. Appendix A 
593 |a Departamento de Física, Univ. Nac. Sur, Av. Alem 1253, 8000, Bahía Blanca, Argentina 
593 |a Universidad de Buenos Aires, Cd. Univ., Pabellon Industrias, P., Buenos Aires, Argentina 
690 1 0 |a BOND STRENGTH (CHEMICAL) 
690 1 0 |a COMPUTER SIMULATION 
690 1 0 |a DIFFUSION IN SOLIDS 
690 1 0 |a DISLOCATIONS (CRYSTALS) 
690 1 0 |a ELECTRONIC STRUCTURE 
690 1 0 |a GAS ADSORPTION 
690 1 0 |a HYDROGEN BONDS 
690 1 0 |a MATHEMATICAL MODELS 
690 1 0 |a PHASE INTERFACES 
690 1 0 |a POINT DEFECTS 
690 1 0 |a SINGLE CRYSTALS 
690 1 0 |a STACKING FAULTS 
690 1 0 |a ELECTRON DELOCALIZATION MOLECULAR ORBITAL CLUSTER (ASED-MO) METHOD 
690 1 0 |a LOW INDEX SINGLE CRYSTALS 
690 1 0 |a IRON 
700 1 |a Brizuela, G. 
700 1 |a Irigoyen, B. 
700 1 |a Gesari, S. 
711 2 |c Amsterdam 
773 0 |d Elsevier Science B.V., 2000  |g v. 466  |h pp. 97-110  |k n. 1-3  |p Surf Sci  |x 00396028  |w (AR-BaUEN)CENRE-53  |t Surface Science 
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