Surface structure of cubic aluminum oxide
Por:
Alvarez L.J., León L.E., Sanz J.F., Capitán M.J., Odriozola J.A.
Publicada:
1 ene 1994
Resumen:
Molecular-dynamics simulations using a Pauling type pairwise potential have been carried out in order to study the structure of the surface of ?-Al2O3. Starting from an ideal (100) face, a reconstruction process occurs in which the unbalanced coordination of surface ions tends to fulfill their coordination capabilities. Oxygen ions come to the surface and pore formation with a concomitant increase of apparent volume takes place. The structure of the surface of the resulting material corresponds to a porous amorphouslike phase in which only short-range order is present. Analysis of the radial distribution function agrees with experimental x-ray-diffraction data. © 1994 The American Physical Society.
Filiaciones:
Dirección General de Servicios de Cómputo Académico, Universidad Nacional Autónoma de México, Cuidad Universitaria, 04510 México, DF, Mexico
Departamento de Química Física, Facultad de Química, Universidad de Sevilla, E-41012 Sevilla, Spain
Departamento de Química Inorgánica e Instituto de Ciencia de Materiales, Universidad de Sevilla, Consejo Superior de Investigaciones Científicas, E-41012 Sevilla, Spain
All Open Access; Green
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