Malysheva L. Spectral and transport properties of low-dimensional molecular systems

3. The thesis deals with the problem of electron transport through metallo-organic structures of molecular size, namely, through a single molecule or molecular monolayer connecting two metal/semiconductor leads. Analytical expressions for the transmission probability through a rectangular constriction in 2DEG are derived. The electron spectra and Green’s functions of graphene and its building blocks, acenes are derived for the standard tight-binding Hamiltonian. The effects of the constant electric field on molecular spectrum and on electron transmission through a molecule having the field-modified spectrum are studied. First-principle methods are used to model the IR reflection absorption spectra of oligo(ethylene glycol) containing self-assembled monolayers.