INVESTIGADORES
DEL POPOLO Mario Gabriel
artículos
Título:
Computational studies on defect nanostructuring
Autor/es:
N. B. LUQUE, M. G. DEL POPOLO AND E.P.M. LEIVA
Revista:
Journal of the Argentine Chemical Society
Editorial:
ASOCIACIÓN QUÍMICA ARGENTINA
Referencias:
Año: 2003 vol. 91 p. 65 - 72
ISSN:
0365-0375
Resumen:
In the present work we consider different aspects of defect-induced nanostructuring by means of computer simulations. Two simulation methods are applied. First, a continuum model was used to simulate the behavior of the electrochemical double layer when holes are generated on an Au surface. In this approach we solved numerically the one-dimensional equations of current flow in a binary electrolyte in a stationary fluid. Secondly, Grand Canonical Monte Carlo simulations using the potentials of the embedded atom model were employed to analyze the atomistic aspects of the nanostructuring process.
