Design of nanoscale molecular wire based on 3 - phenylacetylene

Two-terminal electrical bistable devices have been fabricated using a sandwich structure of organic/ metal/organic as the active medium, sandwiched between two external electrodes and one metal such as Cu, Ag. Molecules bonded between two metal contacts form the simplest possible molecular devices. The left and right contact-based states for m symmetric and anti symmetric pairs near the Fermi level. The charge transfer and bonding nature at the metal-molecule interface are illustrated from natural bond orbital analysis. The charge transfer and bonding nature at the metal-molecule interface are illustrated from natural bond orbital analysis when the exter nal electric field increases, the single bonds become shorter. With increasing the electric field, the HOMO–LUMO gap decreases. Moreover, the spatial distribution of LUMO moves to the high potential end, whereas HOMO to the low potential end.

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Keywords:nanoparticles , nanowire external field