Defining a rectangular polycyclic aromatic hydrocarbon, PAH . Here and indicate the lengths of zigzag and armchair edges, respectively. Carbon atoms are in black and H atoms in white.
Change of normalized energetic difference between the AFM and NM phases of PAH with the dimension of the zigzag edge, . Corresponding value for an infinitely long ribbon is also plotted.
Isosurfaces of spin density magnetization for the AFM (a) and FM (b) phases of PAH [4,3]. Dark and light isosurfaces are 0.075 and , respectively. Only C–C bonds are shown (C–H bonds not shown).
Isosurfaces of spin density magnetization for (a) PAH [7,5] AFM phase; (b) PAH [9,5] AFM phase phases; (c) PAH [7,5] FM phase; (d) PAH [9,5] FM phase. Dark and light isosurfaces are 0.075 and , respectively. Only C–C bonds are shown (C–H bonds not shown).
Relative energies of antiferromagnetic (AFM), ferromagnetic (FM), and nonmagnetic (NM) phases of PAHs.
Total magnetic moments and total spin up moments for the FM phase ( and ), total spin up moments for the AFM phase, and largest local magnetic moment on the edge carbons for the FM and AFM phases ( and ).
Article metrics loading...
Full text loading...