Switching function of the diphenylacetylene molecule between carbon nanotubes & carbon chain: A DFT study

Utilizing first-principles density functional theory coupled with nonequilibrium Green's function, the transport properties of the DPA molecule bridged between a (5,5) capped carbon nanotubes (CCNTs) and carbon atomic chains molecular system with the different torsional angle between two benzene rings were explored theoretically. Results show that the torsional angle plays important role in the conducting behavior of molecular devices.116