Modeling of Nanoscale Systems: Electronic Properties and Self-Assembly

We use multiscale computational methods to describe: 1) electronic structure, conductivity, molecular sensing, and catalytic activity of nanoscale materials, and 2) self-assembly of colloidal nanoparticles with dipole-dipole, van der Waals, and other coupling mechanisms. First, we study electronic structure of porous nanocarbons with DFT-based methods. We use these first principle methods in combinations with QM/MM simulations to model electron transport through defective graphene grain boundaries and reveal the origin of their ultra-sensitivity to the molecular environment, observed experimentally. In the same manner, we disclose the origin of a superior performance of the bulk MoS2 in a CO2 reduction process. We also use numerous analytical methods to describe electron correlations in extended electronic image states around highly polarizable metallic nanodisks. Second, we consider the stabilization of clusters and lattices of spherical particles with permanent electric or magnetic dipole moments. Finally, we model with experimentalists the formation of unique helical superstructures from supperparamagnetic magnetite nanocubes at liquid-air interfaces in the presence of external magnetic field.