Structural, electronic, and transport properties of Ih-symmetry-breaking C60 isomers

Using the non-equilibrium Green’s function method combined with the density functional theory, the structural, electronic, and transport properties of Ih-symmetry-breaking C60 isomers are investigated. The results show that the Stone–Wales rearrangement not only changes the geometry of C60 molecule but also modulates the arrangement of its frontier molecular orbitals effectively. When the molecule is sandwiched between two gold electrodes as a molecular device, the Stone–Wales rearrangement can always enhance the device’s electronic transport ability whatever the pristine or the B-doped C60 molecule. The mechanisms are proposed for these phenomena.