Demontis, Pierfranco and Gulín-González, Jorge and Suffritti, Giuseppe Baldovino and Tilocca, Antonio and de las Pozas del Rio, Carlos (2001) An Effective harmonic potential for aluminophosphate molecular sieves: application to AlPO4-5. Microporous and Mesoporous Materials, Vol. 42 (1), p. 103-111. ISSN 1387-1811. Article.
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In view of the simulation of the structural and vibrational behaviour of aluminophosphate molecular sieves and its long time scale influence on diffusive and reactive processes, an effective harmonic potential has been developed. The model was applied to the microporous aluminophosphate AlPO4-5. The simulated structural properties and the vibrational spectrum agree unexpectedly well with the experimental data and give suggestions for the interpretation of some features of the AlPO4-5 structure.
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