INVESTIGADORES
PISTONESI Carolina
artículos
Título:
The electronic structure and bonding of a HH pair in the vicinity of a BCC Fe bulk vacancy
Autor/es:
JUAN, ALFREDO; PISTONESI, CAROLINA; GARCÍA, ALEJANDRO; BRIZUELA, GRACIELA
Revista:
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Referencias:
Año: 2003 vol. 28 p. 995 - 1004
ISSN:
0360-3199
Resumen:
The HFe interaction near a bcc Fe vacancy is analysed using a semi-empirical theoretical method. Calculations were
performed using a Fe86 cluster with a vacancy. Hydrogen atoms are positioned in their local energy minima con9gurations.
Changes in the electronic structure of Fe atoms near a vacancy were analysed for the system without H, with one H and with
two H atoms. Fe atoms surrounding the vacancy weaken their bond when hydrogen is present. This is due to the formation
of HFe bonds. Hydrogen in:uences only its nearest-neighbour Fe atoms. The HH interaction was also analysed. For HH
distance of 0:82 ;A an HH association is formed, while HFe interaction and FeFe weakening is markedly reduced, when
compared with other HH interactions.86 cluster with a vacancy. Hydrogen atoms are positioned in their local energy minima con9gurations.
Changes in the electronic structure of Fe atoms near a vacancy were analysed for the system without H, with one H and with
two H atoms. Fe atoms surrounding the vacancy weaken their bond when hydrogen is present. This is due to the formation
of HFe bonds. Hydrogen in:uences only its nearest-neighbour Fe atoms. The HH interaction was also analysed. For HH
distance of 0:82 ;A an HH association is formed, while HFe interaction and FeFe weakening is markedly reduced, when
compared with other HH interactions.:82 ;A an HH association is formed, while HFe interaction and FeFe weakening is markedly reduced, when
compared with other HH interactions.