Interactions between inorganic guest species and organic molecular crystals |
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Materials:
Organic
Application: Electronic Technique: Computation |
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We are investigating the thermodynamic and kinetic properties of organic molecular crystals containing inorganic guest species from first-principles. The interaction between organic molecular crystals with halides, alkali metals or elements such as oxygen, nitrogen or sulfur is still poorly understood, even though it is well known that incorporation of guest elements within organic molecular crystals can dramatically alter their electronic properties. By combining first-principles electronic structure methods with statistical mechanical techniques from alloy theory, we are studying the nature of phase transformations and the evolution of phase stability of different classes of organic molecular crystals as the temperature and concentration of guest atoms is varied. |