Synthesis and Combined Experimental and Theoretical Characterization of Dihydro-tetraaza-acenes.

We present a combined experimental and theoretical study of electronic and optical properties of dihydro-tetraaza-acenes (DHTA). Using solvent-free condensation, we are able to synthesize not only DHTA5 but also the longer DHTA6 and DHTA7 molecules. We then investigate their gas-phase electronic structures by means of ab initio density functional calculations employing an optimally tuned range-separated hybrid functional.

Publisher Correction: Multi-orbital charge transfer at highly oriented organic/metal interfaces.

The original version of this Article contained an error in the spelling of the author Claus Michael Schneider, which was incorrectly given as Claus Michael Schneidery. This has now been corrected in both the PDF and HTML versions of the Article.

Multi-orbital charge transfer at highly oriented organic/metal interfaces.

The molecule-substrate interaction plays a key role in charge injection organic-based devices. Charge transfer at molecule-metal interfaces strongly affects the overall physical and magnetic properties of the system, and ultimately the device performance. Here, we report theoretical and experimental evidence of a pronounced charge transfer involving nickel tetraphenyl porphyrin molecules adsorbed on Cu(100).