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Description of linear chain (LC), planar narrow angle zigzag (NZ) and wide angle zigzag (WZ), helix (HX), ring structures. : lattice parameter; : bond length; : apex angle; : pitch length; C: cation; A: anion.
Calculated energy band structure of LC structures made by C, BN, Si, AlP, Ge, GaAs, Sn, and Insb. For the sake of comparison bands of Si, Ge, and Sn are presented in double cell. Zero of energy is set at Fermi level, . Contour plots of the total charge density of Si, BN, AlP, and ZnSe, on a plane passing through the bond.
Left panels: band structure of C and Si linear chain structures, which are fitted to SCF first-principles bands using tight-binding method (full lines). Circles correspond to the first-principles band energies at different k-points. Right-hand side; calculated ballistic conductance of an infinite, perfect C and Si–LC.
Summary of calculated binding energy, electronic structure, bond length of atomic strings. First entry: binding energy in eV∕atom or eV∕basis. Second entry: metal with conductance or insulator with energy gap in eV. Third entry: bond length in Å. Last column is the calculated bulk cohesive energies in eV.
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