Research Interests
- Density Functional Theory (DFT) studies Metal-organic frameworks (MOFs) for CO2 capture. With this study I provide computational insight into what makes a MOF structure optimal for CO2 capture by focusing on both the properties of the MOF with open-metal sites and on CO2-MOF interactions. I study the electronic, mechanical, vibrational and structural properties of metal-organic frameworks (MOFs) and the interactions of CO2 at different available sites of the framework by exploring different possible metal centers and organik linkers.
The work is funded by the DOE-EFRC (Energy Frontier Research Center);
- Development of an efficient first principles method based on the Virtual Crystal Approximation method to determine the atomic structure of crystals with
substitutional disorder (e.g. oxynitrides, perovskites, borocarbides). By making use of a minimal amount of
experimental information, I define convenient figures of
merit that allow us to recast the determination of the atomic ordering
within the unit cell into a minimization problem;
- Elastic and strain-induced properties of functional oxides (e.g. Giant Magneto-Resistance compounds). This study is devoted to identify the elastic relaxation mechanisms in La{2/3}Ca{1/3}MnO3 thin films grown on (001) and (110) SrTiO3 substrate;
- Polymerization process of C60. Study of the effect of the charge transfer to the C60 molecule on the formation of covalent bond between them via [2+2] cycloaddition;
- Structural and electronic properties of alkali metal doped fullerenes (in particular Rb6C60 and Cs6C60) under high pressure and high temperature conditions by employing both experimental (X-ray Absorption Spectroscopy, X-ray Diffraction, Raman Spectroscopy) and computational techniques (DFT);
- Local structure of low melting point metals under high temperature and high pressure conditions and the possible occurence of different liquid (Ga, Bi, Ge) polymorphs by using X-ray Absorption Spectroscopy.
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Education
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