Cr2O3 (0001) oxygen-terminating surface. A molecular dynamics study
Por:
San Miguel M.A., Álvarez L.J., Sanz J.F., Odriozola J.A.
Publicada:
1 ene 1999
Resumen:
Molecular dynamics simulations of a set of possible configurations of the (0001) oxygen-terminating surface were carried out in the microcanonical ensemble in a Cr2O3 slab composed of 960 particles. Our simulations suggest that the oxygen-terminating layer has the same probability of occurring as the chromium-terminating surface in the real system due to the presence of superficial lattice defects.
Filiaciones:
Depto. de Química Fisica, Facultad de Química, E-41012 Sevilla, Spain
Depto. de Química Inorganica, Instituto de Ciencia de Materiales, Universidad de Sevilla-CSIC, E-41012 Sevilla, Spain
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