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Binding energies of B and H phase ZnO nanowires as function of supercell length. The insets are equilibrium structures of H and B phase ZnO nanowires and the cross-sectional view of wires in down part. The blue ball represent Zn atom and the red ball represent O atom.
Theoretical structural parameters and electronic and mechanical properties of the single-crystal ZnO nanowires studied. The number of atoms per unit cell , optimized supercell length (Å), the average Zn–O bond length (Å), diameter (Å), binding energy (eV/ZnO), band gap ◻ (eV), Young’s modulus (GPa), and Millicen charges of the single-crystal ZnO nanowires.
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