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Bonding and Magnetism in High Symmetry Nano Sized Graphene Molecules: Linear Acenes C4m+2H2m+4 (m = 2,… 25); Zigzag Hexangulenes C6m**2H6m (m = 2,… 10); Crenelated Hexangulenes C6(3m**2 3m+1)H6(2m 1) (m = 2,… 6); Zigzag Triangulenes Cm**2+4m+1H6m (m = 2,…

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Figure

Fig. 1Schematic diagram of four series of graphene molecules: linear D2h acenes (left), zigzag D3h triangulenes (top), zigzag D6hsymmetric graphenes (bottom center) and crenelated or arm chair D6h graphenes (bottom right)
Fig. 2Energy level differences and spin state energy gaps (eV) of thelinear acenes plotted versus ring number m ¼ 3;
Fig. 3Spin density in the linear acene (m ¼ 12) dodecacene C50H28. Toppanel, singlet (S ¼ 0) diradical spin density isometric surfaces for spinvalues diso ¼ �25 (LHS) and +25 (RHS)
Fig. 6Spin 1 (up, +) and spin 2 (down, �) density isometric surfacesfor a quadrant of the diradical ground state of 10-zigzag hexagulene.Reflection in the (vertical) dividing line gives second quadrant
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