Seminarium "Teoria i Modelowanie Nanostruktur"

Detailed knowledge of the atomic scale structure is crucial factor for understanding properties of materials. Diffraction is one of the most powerful techniques used for determination of the atomic structure and in the case of fully periodic – crystalline materials allows for robust and quantitative description of atomic positions. However, complex systems such as carbon materials and nanomaterials are intractable with using standard crystallographic methods, because they cannot be regarded as crystalline materials. A different approach combining modelling studies and their experimental verification by diffraction data can tackle the structural issues in carbons to a high degree of accuracy. This approach focuses on the atomic pair distribution function (PDF) analysis. During the talk I will present how the combination of the PDF approach and computer simulations using density-functional theory, semi-empirical methods or classical molecular dynamics can be used for establishing features of the atomic structure for different carbon materials such as disordered carbons, fullerenes, graphene. I will demonstrate the process of structure refinement and reconstruction of 3D fragments of material in the form of Cartesian coordinates of atoms based on computer modeling.