Spin-dependent charge recombination along para-phenylene molecular wires

Charge transport along proton wires.

Using density functional theory we look at the quantum mechanics of charge transport along water wires both with free ends and donor/acceptor terminated. With the intermediate geometries in the DFT iterations we can follow the charge transfer mechanism and also construct the energy landscape explicitly. It shows activation barriers when a proton is transferred from one water molecule to the nex...

Molecular Spintronics: Spin-Dependent Electron Transport in Molecular Wires

We present a theoretical study of spin-dependent transport through molecular wires bridging ferromagnetic metal nanocontacts. We extend to magnetic systems a recently proposed model that provides a quantitative explanation of the conductance measurements of Reed et al. [1] on Au break-junctions bridged by self-assembled molecular monolayers (SAMs) of 1,4-benzene-dithiolate (BDT) molecules. Base...

Note: recombination of H+ and OH- ions along water wires.

Theoretical studies of poly(para-phenylene vinylene) (PPV) and poly(para-phenylene) (PPP)

The electroluminescence from PPV and the blue light emission from PPP constitute exciting subjects of study. The band gap of these semiconducting polymers can be engineered in a wide range from red to ultraviolet by structural changes made on them. In the present work, we present a theoretical approach based on semiempirical and ab initio total energy and force calculations of PPV and PPP. We p...

Charge Distribution Dependent Spectral Analysis of the Oxidized Diferrocenyl-Oligothienylene-Vinylene Molecular Wires

The vibrational spectra have been investigated for revealing the comprehensive structure of diferrocenyl-oligothienylene-vinylene complex, stimulated by the excellent experimental reports [group of Casado J. Am. Chem. Soc. 2012, 134, 12, 5675]. The IR and Raman spectra were simulated. It is found that the change of charge distribution and bond length are associated with the variation in the fre...