Effect of α-cyclodextrin coating on electronic properties of molecular wires

The effect of the α-CD coating on the electronic states and electric conduction of molecular wires was investigated with the help of the first-principles calculation and Green’s function method. When molecules were coated with α-CD, the energy of molecular orbitals was stabilized and the molecular structure changed due to the steric hindrance although the HOMO–LUMO gap did not change. As a consequence, α-CD coating reduced the electronic transmission and electric conductance.