Abstract
The work focuses on a theoretical approach to investigating the electric field (EF) dependence of bond-length alternation, the geometric and electronic structures of molecular wires used in the design of molecular electronic devices, the EF dependence of SCF energy, and the spatial distribution of the frontier orbitals of the molecular wires. Just as the bond length is an important influence on the conductance of the molecular wire, the dependence of the conductance on the chain length was also studied. We have also investigated how the current-voltage (I-V) characteristics change with bond length, as the bond length plays an important role in determining the conductance of molecular wires.
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