Frontier trends in the prediction of vapour pressure of metal-organic precursors

Abstract

A quantitative approach to predictions of the volatility of metal-organic precursors has been developed. The proposed concept is based on up-to-date notions concerning the character of intermolecular interactions in molecular crystals allowing for the specific features of the molecular and electronic structure of metal-organic precursors. Using the data on the crystal and molecular structure of the metal-organic precursors within the frames of the methods of statistical thermodynamics and molecular physics, we have built the models for calculating the enthalpy and entropy of crystal-vapour phase transitions starting from the potentials of interatomic interactions. The temperature dependence of vapour pressure has been calculated for various precursors with known crystal and molecular structure. The calculated and experimental data on vapor pressure have been compared. The behaviour peculiarities of thermodynamic functions depending on the features of molecular structure of metal-organic precursors and their packing in crystals have been revealed. Information content and predictability of the proposed model notions for the forecast of vapour pressure for metal-organic precursors have been demonstrated.