IFEG   20353
INSTITUTO DE FISICA ENRIQUE GAVIOLA
Unidad Ejecutora - UE
artículos
Título:
Intrinsic stability and hydrogen affinity of pure and bimetallic nanowires
Autor/es:
G. SOLDANO; E. SANTOS; W: SCHMICKLER
Revista:
JOURNAL OF PHYSICAL CHEMISTRY
Editorial:
AMER CHEMICAL SOC
Referencias:
Año: 2010
ISSN:
0022-3654
Resumen:
A density functional theory study of the intrinsic stability of pure and bimetallic wires is presented. In particular, several Au-Ag and Au-Cu combinations forming one-atom thick wires are studied. An explanation for the experimental instability of Cu wires in contrast to the stability of Au and Ag wires is given, which relies on the higher surface energy of Cu wires. For bimetallic wires, the inter-metal bond was found to be more stable than the bond in pure wires. The reactivity of such systems is also examined using hydrogen adsorption as a microscopic probe. It was found that at the inter-metal interface, up to second neighbors,Cu and Ag become more reactive and Au more inert than the corresponding pure wires. These results are explained within the d-band model.