Quantum Mechanical Study of Pre-Dissociation Enhancement of Linear and Nonlinear Polarizabilities of (TeO2)n Oligomers as a Key to Understanding the Remarkable Dielectric Properties of TeO2 Glasses

M. Smirnov (1) , Andrei Mirgorodski (2) , Olivier Masson (2) , Philippe Thomas (2)

1 Faculty of Physics [St Petersburg]
2 SPCTS-AXE3 - Axe 3 : organisation structurale multiéchelle des matériaux

The effects of intermolecular interactions of TeO2 molecules in the (TeO2)n oligomers on the polarizability (α) and second hyperpolarizability (γ) are investigated by the use of a density functional method. A significant intermolecular distance dependence of both quantities is observed. The huge dissociation-induced polarizability enhancement is analyzed in terms of the molecular orbital evolution. It is shown that the obtained results can provide a new look at the microscopic origin of the extraordinary dielectric properties of TeO2 glass.

Domaines: Matière Condensée [cond-mat]

M. Smirnov, Andrei Mirgorodski, Olivier Masson, Philippe Thomas. Quantum Mechanical Study of Pre-Dissociation Enhancement of Linear and Nonlinear Polarizabilities of (TeO2)n Oligomers as a Key to Understanding the Remarkable Dielectric Properties of TeO2 Glasses. Journal of Physical Chemistry A, 2012, 116, pp.9361-9369. ⟨10.1021/jp303014k⟩. ⟨hal-00756732⟩