AL IONIC RADIUS INFLUENCE ON MOLECULAR-DYNAMICS SIMULATIONS OF GAMMA-AL2O3

Authors
ALVAREZ LJ LEON LE MUNOZ H
Citation
Lj. Alvarez et al., AL IONIC RADIUS INFLUENCE ON MOLECULAR-DYNAMICS SIMULATIONS OF GAMMA-AL2O3, Catalysis letters, 26(3-4), 1994, pp. 259-267
Citations number
7
Categorie Soggetti
Chemistry Physical
Journal title
Catalysis letters → ACNP
ISSN journal
1011372X
Volume
26
Issue
3-4
Year of publication
1994
Pages
259 - 267
Database
ISI
SICI code
1011-372X(1994)26:3-4<259:AIRIOM>2.0.ZU;2-C
Abstract
Molecular dynamics (MD) simulations of gamma-Al2O3, using a pairwise a dditive interaction potential of Pauling's type with four different ra dii for aluminum atoms, were analysed in order to determine the influe nce of the radius on the modification of coordination numbers of Al re lative to the ideal structure, at two different temperatures of 300 an d 1500 K. It is found that the best choice is the radius of penta-coor dinated aluminum, reproducing structural and vibrational properties of the compound in excellent agreement with experimentally observed prop erties.