Dipole formation at metal/PTCDA interfaces: Role of the Charge Neutrality Level

The formation of a metal/PTCDA (3, 4, 9, 10-perylenetetracarboxylic dianhydride) interface barrier is analyzed using weak-chemisorption theory. The electronic structure of the uncoupled PTCDA molecule and of the metal surface is calculated. Then, the induced density of interface states is obtained as a function of these two electronic structures and the interaction between both systems. This induced density of states is found to be large enough (even if the metal/PTCDA interaction is weak) for the definition of a Charge Neutrality Level for PTCDA, located 2.45 eV above the highest occupied molecular orbital. We conclude that the metal/PTCDA interface molecular level alignment is due to the electrostatic dipole created by the charge transfer between the two solids.Comment: 6 page

Point defects on graphene on metals

Understanding the coupling of graphene with its local environment is critical to be able to integrate it in tomorrow's electronic devices. Here we show how the presence of a metallic substrate affects the properties of an atomically tailored graphene layer. We have deliberately introduced single carbon vacancies on a graphene monolayer grown on a Pt(111) surface and investigated its impact in the electronic, structural and magnetic properties of the graphene layer. Our low temperature scanning tunneling microscopy studies, complemented by density functional theory, show the existence of a broad electronic resonance above the Fermi energy associated with the vacancies. Vacancy sites become reactive leading to an increase of the coupling between the graphene layer and the metal substrate at these points; this gives rise to a rapid decay of the localized state and the quenching of the magnetic moment associated with carbon vacancies in free-standing graphene layers

Laser re-irradiation of palladium nanoparticles for antibacterial applications

Bacterial resistant infections represent the second leading cause of mortality worldwide, being responsible for almost the 14% of the global deaths according to figures of 2019. Nanoparticles of noble metals have received special attention because of their outstanding bactericidal activity, that is intrinsically linked to their physico-chemical properties, an asset that makes them an appealing alternative to combat resistant microorganisms. So as to optimize their applications within the biomedical field, it becomes relevant to develop and employ means to influence and act upon nanoparticles’ physico-chemical characteristics. In this research, palladium nanoparticles were synthesized via laser ablation. A nanosecond Nd:YVO4 laser operating at 532 nm was employed to ablate a palladium target immersed in deionized water in order to obtain the colloidal suspension. Then, the previous suspension was passed twice through a re-irradiation system to narrow the size and size distribution of palladium nanoparticles. Bacterial assays with Staphylococcus aureus revealed an effect of size on the bactericidal behaviour of palladium nanoparticles.This work was partially supported by the Government of Spain (PID2020-117900RB-I00 (MCI/AEI/FEDER, UE), EQC2018-004315-P (AEI/FEDER UE), FPU21/04488), Xunta de Galicia (ED431C 2019/23) and University of Vigo (Margarita Salas Postdoc Fellowship Program, M. Fernández Arias & P. Pou-Álvarez)

Metallic properties of magnesium point contacts

We present an experimental and theoretical study of the conductance and stability of Mg atomic-sized contacts. Using Mechanically Controllable Break Junctions (MCBJ), we have observed that the room temperature conductance histograms exhibit a series of peaks, which suggests the existence of a shell effect. Its periodicity, however, cannot be simply explained in terms of either an atomic or electronic shell effect. We have also found that at room temperature, contacts of the diameter of a single atom are absent. A possible interpretation could be the occurrence of a metal-to-insulator transition as the contact radius is reduced, in analogy with what it is known in the context of Mg clusters. However, our first principle calculations show that while an infinite linear chain can be insulating, Mg wires with larger atomic coordinations, as in realistic atomic contacts, are alwaysmetallic. Finally, at liquid helium temperature our measurements show that the conductance histogram is dominated by a pronounced peak at the quantum of conductance. This is in good agreement with our calculations based on a tight-binding model that indicate that the conductance of a Mg one-atom contact is dominated by a single fully open conduction channel.Comment: 14 pages, 5 figure

Feasibility Study on Laser Cutting of Phenolic Resin Boards

AbstractLaser cutting is the most widely implemented application of lasers in industry. The many advantages of this process stimulate users in industry to cut many different materials, such as wood and wood composites –particleboard, plywood, etc.–, which are being cut with excellent results and productivity. Phenolic resins boards are a new substitute of wood in highly aggressive environments. In the present work we study the feasibility of CO2 lasers to cut phenolic resin boards and assess the potential health hazards of the vapours and residues produced, since its thermal degradation may produce toxic organic vapors

Augmentation of the mechanical and chemical resistance characteristics of an Al2O3-based refractory by means of high power diode laser surface treatment

Augmentation of the wear rate and wear life characteristics of an Al2O3-based refractory within both normal and corrosive (NaOH and HNO3) environmental conditions was effected by means of high power diode laser (HPDL) surface treatment. Life assessment testing revealed that the HPDL generated glaze increased the wear life of the Al2O3-based refractory by 1.27 to 13.44 times depending upon the environmental conditions. Such improvements are attributed to the fact that after laser treatment, the microstructure of the Al2O3-based refractory was altered from a porous, randomly ordered structure, to a much more dense and consolidated structure that contained fewer cracks and porosities. In a world economy that is increasingly placing more importance on material conservation, a technique of this kind for delaying the unavoidable erosion (wear) and corrosion that materials such as the Al2O3-based refractory must face may provide an economically attractive option for contemporary engineers

A theoretical study of the low-lying excited states of thieno[3,4-b]pyrazine

The low-lying electronic excited states of thieno[3,4-b]pyrazine have been studied using the multiconfigurational second-order perturbation CASPT2 theory with extended atomic natural orbital basis sets. The CASPT2 results allow for a full interpretation of the electronic absorption and emission spectra and provide valuable information for the rationalization of the experimental data. The nature, position, and intensity of the spectral bands have been analyzed in detail. A preliminary comparative study of the ground-state geometry of thieno[3,4-b]pyrazine has been performed at the coupled cluster single and doubles and density functional theory levels using a variety of correlation-consistent basis sets. Thieno[3,4-b]pyrazine exhibits a polyene-like structure in the ground state due to the bond localization in the pyrazine moiety. An aromatization of the pyrazine unit is predicted for the lowest-energy electronic excited [email protected] [email protected] [email protected]

Barrier formation at metal/organic interfaces: dipole formation and the Charge Neutrality Level

The barrier formation for metal/organic semiconductor interfaces is analyzed within the Induced Density of Interface States (IDIS) model. Using weak chemisorption theory, we calculate the induced density of states in the organic energy gap and show that it is high enough to control the barrier formation. We calculate the Charge Neutrality Levels of several organic molecules (PTCDA, PTCBI and CBP) and the interface Fermi level for their contact with a Au(111) surface. We find an excellent agreement with the experimental evidence and conclude that the barrier formation is due to the charge transfer between the metal and the states induced in the organic energy gap.Comment: 7 pages, Proceedings of ICFSI-9, Madrid, Spain (September 2003), special issue of Applied Surface Science (in press

Determination of the absorption length of CO2, Nd:YAG and high power diode laser radiation for a selected grouting material

The laser beam absorption lengths of CO2, Nd:YAG and a high power diode laser (HPDL) radiation for a newly developed SiO2/Al2O3-based tile grout have been determined through the application of Beer-Lambert’s law. The findings revealed marked differences in the absorption lengths despite the material having similar beam absorption coefficients for the lasers. The absorption lengths for the SiO2/Al2O3-based tile grout for CO2, Nd:YAG and HPDL radiation were calculated as being 23211 m, 1934 m and 1838 m respectively. Moreover, this method of laser beam absorption length determination, which has hitherto been used predominantly with lasers operated in the pulsed mode, is shown to be valid for use with lasers operated in the continuous wave (CW) mode, depending upon the material being treated