https://doi.org/10.1140/epjd/e2005-00026-8
A density functional study of small AlxOy (x,y = 1-4) clusters and their thermodynamic properties
Zentrum für Astronomie und Astrophysik, Technische Universität
Berlin, Hardenbergstr. 36, 10623 Berlin, Germany
Corresponding author: a patzer@astro.physik.tu-berlin.de
Received:
17
May
2004
Revised:
7
July
2004
Published online:
15
February
2005
We report thermodynamic properties of small aluminium oxide clusters
of mixed stoichiometric ratio AlxOy . The rigid
rotator-harmonic oscillator approximation is used to calculate the
partition function as it is generally applied in thermodynamic studies
of polyatomic molecules. The molecular data used to set up the
partition functions were computed by density functional techniques
employing the BP86 gradient corrected exchange correlation functional.
Thereby, the results of three species viz. AlO4, Al4O2, and
Al4O3 previously not reported in the literature are included in
this study. Equilibrium geometric parameters, energies, selected
harmonic vibrational wave numbers of energetically low–lying
stationary points are presented along with corresponding absorption
coefficients. The resulting thermodynamic functions of aluminium
oxides are consistent with the JANAF thermochemical data compilation.
These functions are used to determine the temperature dependent
chemical equilibrium partial pressure distributions for different
aluminium to oxygen ratios.
PACS: 33.15.-e – Properties of molecules / 82.60.-s – Chemical thermodynamics
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2005