INVESTIGADORES
PISTONESI Carolina
artículos
Título:
Density functional study of H-Fe vacancy interaction in bcc iron
Autor/es:
PRONSATO, ESTELA; PISTONESI, CAROLINA; JUAN, ALFREDO
Revista:
JOURNAL OF PHYSICS CONDENSED MATTER
Referencias:
Año: 2004 vol. 16 p. 6917 - 6928
ISSN:
0953-8984
Resumen:
The FeH interaction in the vicinity of a vacancy in bcc iron was studied within
the framework of the density functional theory and the findings compared
with previous results obtained by semiempirical molecular orbital methods.
Calculations were performed using an iron cluster containing 12 atoms and
a vacancy. Geometry optimizations were performed to find the most stable
positions for one and two hydrogen atoms.
Changes in the electronic structure of Fe atoms near the vacancy were
analysed when one and two H atoms are added to the iron cluster. Fe atoms
surrounding the vacancy weaken their bond when hydrogen is present. This is
interpreted in terms of the formation of FeH bonds.