Category archives: DIPC Electronic Properties

Density functional theory (DFT) is a theoretical treatment of molecules in which the electron density is considered rather than the wave functions of individual electrons. In other words, it is a way of describing many-electron, in general, many-fermion, systems in which the energy is a funtional of the density of electrons (fermions). DFT is without […]

In spintronics, new memory and logic devices are being developed based on the use of spins of nuclei, atoms, or molecules, instead of electronic charges. The main advantages are an improved energy efficiency and speed of operation to store and process information. The ability of organic molecules to maintain magnetic multistability in nanoscale junctions will […]

Graphene nanoribbons (GNRs), are strips of graphene with ultra-thin width (<50 nm). Graphene ribbons, introduced as a theoretical model by Mitsutaka Fujita and coauthors to examine the edge and nanoscale size effect in graphene, have emerged as a promising material for nano electronics, as they combine many of the extraordinary properties of graphene with a […]

Organic-based materials have gained rising interest as active components in electronics, energy conversion and catalytic systems. However, the discrete nature of the molecular constituents of these systems implies a reduced electron conductance, lowering the device efficiency. In order to increase the electron delocalization through an improved structural order, which favors orbital overlap and consequently the […]

Carbon monoxide (CO) oxidation (2CO + O2 → CO2) on platinum (Pt) group metal surfaces is the model heterogeneous gas/surface catalytic reaction. Pt itself is of the upmost importance as a catalyst for car exhaust cleaning or for the water gas shift reaction, whereas Pt crystal surfaces are model systems for investigating the catalytic CO […]