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Fig. 3 | Materials Theory

Fig. 3

From: Thermodynamic considerations of same-metal electrodes in an asymmetric cell

Fig. 3

Sulfur electronic structure; a electronic structure for an S atom, sp3 hybridization, bonding and non-bonding molecular orbitals for S8(g) and band structure for S8(s) b first principles simulated band structure for monoclinic P2/c S8 (s), containing 128 atoms and a simulated surface (where periodicity is broken). Ec is bottom conduction band, Ev is top valence band, UHB is upper Hubbard band, LHB is lower Hubbard band highlighting the Mott-Hubbard gap between filled and empty states of the surface’s dangling bonds; c Schematic representation of an S8 (s) particle showing band bending (Bardeen 1947) at the surface allowing the Fermi level to be the same across the particle and forming a dipole (sulfur dielectric constant is 1.6–1.7)

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