Suchergebnisse

The ten articles [1–10] included in this Special Issue on "Liquid Metals" do not intend to comprehensively cover this extensive field, but, rather, to highlight recent discoveries that have greatly broadened the scope of technological applications of these materials. Improvements in understanding the physics of liquid metals are, to a large extent, due to the powerful theoretical tools in the hands of scientists, either semi-empirical [1,5,6] or ab initio (molecular dynamics, see [7]). ; This work was supported by the European Union Seventh Framework Programme (FP7/2007-2013) under grant agreement 280464, project "High-frequency Electro-Magnetic technologies for advanced processing of ceramic matrix composites and graphite expansion" (HELM) and "Ministerio de Economía y Competitividad" through project MAT2011-25029.

The standard procedure to identify the hole- or electron-acceptor character of amorphous organic materials used in OLEDs is to look at the values of a pair of basic parameters, namely, the ionization potential (IP) and the electron affinity (EA). Recently, using published experimental data, the present authors showed that only IP matters, i.e., materials with IP > 5.7 (<5.7) showing electron (hole) acceptor character. Only three materials fail to obey this rule. This work reports ab initio calculations of IP and EA of those materials plus two materials that behave according to that rule, following a route which describes the organic material by means of a single molecule embedded in a polarizable continuum medium (PCM) characterized by a dielectric constant ε . PCM allows to approximately describe the extended character of the system. This "compound" system was treated within density functional theory (DFT) using several combinations of the functional/basis set. In the preset work ε was derived by assuming Koopmans' theorem to hold. Optimal ε values are in the range 4.4–5.0, close to what is expected for this material family. It was assumed that the optical gap corresponds to the excited state with a large oscillator strength among those with the lowest energies, calculated with time-dependent DFT. Calculated exciton energies were in the range 0.76–1.06 eV, and optical gaps varied from 3.37 up to 4.50 eV. The results are compared with experimental data. ; This research was funded by Ministerio de Economía y Competitividad MINECO and the European Union through FEDER funds (grants FIS2012-35880, FIS2015-64222-C2-1-P, FIS2015-64222-C2-2-P and MAT2015-66586-R).

Financial support by the Spanish "Ministerio de Economía y Competitividad MINECO" and the European Union through FEDER funds (Grants FIS2012-35880, FIS2015-64222-C2-1-P, FIS2015-64222-C2-2-P, and MAT2015-66586-R) and the Universidad de Alicante, is gratefully acknowledged.