Quantum mechanical simulations of inorganic/organic hybrid systems
Giulia Nascimbeni
11:15 - 12:15 Wednesday 20 March 2019 SE PH01150 Thanks to its good compromise between accuracy of the results and demand of computational resources, density functional theory (DFT) is the method of choice for computationally characterising materials.
In this talk I show how DFT calculations can be used to study the properties of technologically relevant inorganic/organic hybrid systems.
Materials of interest are metal/self-assembled monolayer (SAM) interfaces.
Such interfaces play a fundamental role in organic electronic devices and knowing their atomistic structure is of crucial importance.
Prototypical examples are thiols on the Au(111) surface, due to the ease of preparation and the stability.
I will focus on the metal/docking group interface, presenting several examples of mono and polidentate thiols on Au(111). I will discuss different alternatives to the common monodentate docking groups and their impact on the structural and electronic properties of the SAMs.
If time permits, I will briefly talk about a different class of hybrid materials, i.e. metal-organic frameworks (MOFs).
I will show how so called collective electrostatic effects, widely exploited for the aforementioned metal/SAM interfaces, can be used to electrostatically design novel systems showing convenient potential profiles.
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Institute of Solid State Physics
