Abstract
The semiempirical atom superposition and electron delocalization molecular orbital (ASED-MO) theory was used to study the H-FeCo interaction. Calculations were carried out using clusters of the type Fe 45Co 16 and Fe 39Co 14 for normal and dislocated structures respectively, simulating both the adsorption and absorption of a hydrogen atom on/in the (100) face and in the (100) dislocation. The results indicate that in general the H-FeCo interaction is stronger for the dislocated structure. The available volume for the atomic H is greater as a consequence of the extra plane of atoms. The relative stability of this configuration was also compared for clusters representing normal and dislocated FeCo structures and with Co vacancies.
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