• 文献标题:   On the theoretical analysis of the lowest many-electron states for cyclic zigzag graphene nano-ribbons
  • 文献类型:   Article
  • 作  者:   ALVAREZCOLLADO JR, CANTARERO A
  • 作者关键词:   graphene, optical, magnetic
  • 出版物名称:   PHYSICA SCRIPTA
  • ISSN:   0031-8949 EI 1402-4896
  • 通讯作者地址:   Univ Autonoma Madrid
  • 被引频次:   0
  • DOI:   10.1088/0031-8949/89/9/095806
  • 出版年:   2014

▎ 摘  要

We have calculated the optical and magnetic properties of the four lowest many-body states for cyclic zigzag graphene nano-ribbons (GNRs). The results have been obtained within the semiempirical restricted frozen Hartree-Fock approximation. Firstly, we obtained one-determinant numerical and analytical coincident results. We detected the existence of two degenerate open-shell molecular orbitals (MOs) o, o'. Due to this degeneracy, some of the mentioned results do depend on any (arbitrary) orthogonal transformation between these two MOs. We have improved these preliminary results by using linear combinations of two determinants, which are eigenfunctions of the operators, which commute with the electronic Hamiltonian. These eigenfunctions represent properly the wave functions of these four electronic states. These calculations show that there are two degenerate ground states. One of them is ferromagnetic and the other state is non magnetic. Finally, we have calculated these four states to full configuration interaction level studying the dependence of their properties on the size of the GNRs.