Hydrogen on the Fe (1̄12) surface and hydrogen pairs near bcc mixed (a/2)[11̄1] dislocation: Electronic structure
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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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00396028_v466_n1-3_p97_Juan |
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todo:paper_00396028_v466_n1-3_p97_Juan2023-10-03T14:49:51Z Hydrogen on the Fe (1̄12) surface and hydrogen pairs near bcc mixed (a/2)[11̄1] dislocation: Electronic structure Juan, A. Brizuela, G. Irigoyen, B. Gesari, S. 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 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). JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00396028_v466_n1-3_p97_Juan |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
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 |
| spellingShingle |
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 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 |
| topic_facet |
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 |
| description |
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). |
| format |
JOUR |
| author |
Juan, A. Brizuela, G. Irigoyen, B. Gesari, S. |
| author_facet |
Juan, A. Brizuela, G. Irigoyen, B. Gesari, S. |
| author_sort |
Juan, A. |
| title |
Hydrogen on the Fe (1̄12) surface and hydrogen pairs near bcc mixed (a/2)[11̄1] dislocation: Electronic structure |
| title_short |
Hydrogen on the Fe (1̄12) surface and hydrogen pairs near bcc mixed (a/2)[11̄1] dislocation: Electronic structure |
| title_full |
Hydrogen on the Fe (1̄12) surface and hydrogen pairs near bcc mixed (a/2)[11̄1] dislocation: Electronic structure |
| title_fullStr |
Hydrogen on the Fe (1̄12) surface and hydrogen pairs near bcc mixed (a/2)[11̄1] dislocation: Electronic structure |
| title_full_unstemmed |
Hydrogen on the Fe (1̄12) surface and hydrogen pairs near bcc mixed (a/2)[11̄1] dislocation: Electronic structure |
| title_sort |
hydrogen on the fe (1̄12) surface and hydrogen pairs near bcc mixed (a/2)[11̄1] dislocation: electronic structure |
| url |
http://hdl.handle.net/20.500.12110/paper_00396028_v466_n1-3_p97_Juan |
| work_keys_str_mv |
AT juana hydrogenonthefe112surfaceandhydrogenpairsnearbccmixeda2111dislocationelectronicstructure AT brizuelag hydrogenonthefe112surfaceandhydrogenpairsnearbccmixeda2111dislocationelectronicstructure AT irigoyenb hydrogenonthefe112surfaceandhydrogenpairsnearbccmixeda2111dislocationelectronicstructure AT gesaris hydrogenonthefe112surfaceandhydrogenpairsnearbccmixeda2111dislocationelectronicstructure |
| _version_ |
1782024110346338304 |