Theoretical study of structure and physical properties of (Al2O3)n clusters

The atomic structures, and thermochemical and physical properties, such as static isotropic polarizability, dipole moment, multiplicity and enthalpy of formation of (Al2O3)n, n = 1-4, clusters have been studied within the framework of density functional theory. The different forms of clusters have b...

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Bibliographic Details
Published in:Physica scripta 2013-11, Vol.88 (5), p.58307
Main Authors: Sharipov, A S, Loukhovitski, B I, Starik, A M
Format: Article
Language:English
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Summary:The atomic structures, and thermochemical and physical properties, such as static isotropic polarizability, dipole moment, multiplicity and enthalpy of formation of (Al2O3)n, n = 1-4, clusters have been studied within the framework of density functional theory. The different forms of clusters have been identified. Under the assumption of the existence of a Boltzmann distribution within each class of clusters: monomer, dimers, trimers and tetramers, the enthalpy, entropy and specific heat capacity temperature dependences have been calculated. The non-monotonic temperature dependence of the heat capacity has been determined and explained. The collision diameters of clusters, indispensable for the estimation of the transport and kinetic properties, have been also estimated.
ISSN:0031-8949
1402-4896
DOI:10.1088/0031-8949/88/05/058307