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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Detalles Bibliográficos
Autores principales: Juan, A., Brizuela, G., Irigoyen, B., Gesari, S.
Formato: JOUR
Materias:
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
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00396028_v466_n1-3_p97_Juan
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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