A Theoretical Study of a H-H Pair on BCC Fe (100) Surface

ESTELA ANDREA GONZALEZ; PISTONESI CAROLINA,; BRIZUELA GRACIELA,; JUAN ALFREDO,

SURFACE REVIEW AND LETTERS

WORLD SCIENTIFIC PUBL CO PTE LTD

Año: 2003 vol. 10 p. 661 - 668

0218-625X

 Hydrogen adsorption on Fe(100) is analysed using a semiempirical theoretical method. Calculations were performed using a Fe130 cluster. Adsorption sites for one and two hydrogen atoms on the surface correspond to local energy minima configurations.Changes in the electronic structure of surface Fe atoms were analysed for the system without hydrogen and with one and two adsorbed hydrogen atoms. Fe atoms close to H weaken their metallic bond. This is due to the formation of H-Fe bonds. Hydrogen influences only its nearest neighbour Fe atoms. The H-H interaction was also analysed and our results show that H-Fe interaction is much stronger than any possible H-H interaction. No additional decohesion is observed in the Fe-Fe bonds, however more Fe-Fe bonds are affected.