Electronic and Structural Properties of C$_{36}$ Molecule

Abstract

The extended SSH model and Bogoliubov-de Gennes(BdeG) formalism are applied to investigate the electronic properties and stable lattice configurations of C$_{36}$. We focus the problem on the molecule's unusual $D_{6h}$ symmetry. The electronic part of the Hamiltonian without Coulomb interaction is solved analytically. We find that the gap between HOMO and LUMO is small due to the long distance hopping between the 2nd and 5th layers. The charge densities of HOMO and LUMO are mainly distributed in the two layers, that causes a large splitting between the spin triplet and singlet excitons. The differences of bond lengths, angles and charge densities among the molecule and polarons are discussed.