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Role of computer simulations in understanding surface processes

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In this talk I’ll review several projects we worked on over the last 2-3 years related to self-assembly of organic molecules on the gold surface and NC-AFM imaging of Si(001) and Cu(110):O surfaces. In self-assembly our primary interest is not only limited to studying assemblies geometries and their energetics although due attention has been indeed devoted to this, especially to the role the van der Waals interaction plays in stabilising the networks; we also studied kinetics of assemblies formation. Concerning the theme of NC-AFM imaging, I’ll consider two recent examples in which the role of theory was crucial in interpreting the experiment: (i) flipping of Si dimers on the Si(001) surface with the tip, and (ii) tip fingerprinting using the Cu(110):O surface. In the latter case we also looked into thermodynamics of surface terminations where the role of the vdW interaction was found to be essential, and I’ll mention this as well, time permitting.

This talk is part of the Surfaces, Microstructure and Fracture Group series.

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