Table 1 Comparison of adsorption energies

From: Ab initio investigation of the cyclodehydrogenation process for polyanthrylene transformation to graphene nanoribbons

vdW corrections Polyanthrylene on Aua GNR on Aub Polyanthrylene on GNR-Aua GNR on GNR-Aub
D2 3.4 5.9 0.6 1.3
vdW-DF 0.9 1.8 0.7 1.3
  1. Adsorption energies (eV) per unit cell of polyanthrylene and GNR on Au(111) or GNR-Au(111) substrates, calculated with the D2 correction and the vdW-DF functional
  2. aThe unit cell contains two anthrylene units C28H16, due to the alternately tilting configuration
  3. bThe unit cell is chosen to be C28H8, which contains the same number of C atoms as two anthrylene units to facilitate the comparison