A5045972525- Atomic and Molecular Physics
- Ion-surface interactions and analysis
- Electron and X-Ray Spectroscopy Techniques
- Molecular Junctions and Nanostructures
- Planetary Science and Exploration
- High Entropy Alloys Studies
- Spaceflight effects on biology
- Mass Spectrometry Techniques and Applications
- Advanced Chemical Physics Studies
- Astro and Planetary Science
- Graphene research and applications
- Radiation Effects in Electronics
- High-Temperature Coating Behaviors
- Semiconductor materials and devices
- Radiation Therapy and Dosimetry
- Spectroscopy and Quantum Chemical Studies
- Quantum and electron transport phenomena
- Chalcogenide Semiconductor Thin Films
- Perovskite Materials and Applications
- Quantum, superfluid, helium dynamics
- nanoparticles nucleation surface interactions
- X-ray Spectroscopy and Fluorescence Analysis
- Space Exploration and Technology
- solar cell performance optimization
- Photochemistry and Electron Transfer Studies
Material Physics Center
2012-2024
Donostia International Physics Center
2017-2024
CIC nanoGUNE
2020-2023
University of the Basque Country
2013-2022
Nanjing University of Information Science and Technology
2022
Queen's University Belfast
2022
Bariloche Atomic Centre
2019
Consejo Nacional de Investigaciones Científicas y Técnicas
2019
Universidade Federal do Rio Grande do Sul
2018
Triangulenes are a class of open-shell triangular graphene flakes with total spin increasing their size. In the last years, on-surface-synthesis strategies have permitted fabricating and engineering triangulenes various sizes structures atomic precision. However, direct proof size remains elusive. this work, we report combined in-solution on-surface synthesis large nitrogen-doped triangulene (aza-[5]-triangulene) on Au(111) surface, detection its high-spin ground state. Bond-resolved...
Abstract This comprehensive study delves into the intricate interplay between protons and organic polymers, offering insights proton therapy in cancer treatment. Focusing on influence of spatial electron density distribution stopping power estimates, we employed real-time time-dependent functional theory coupled with Penn method. Surprisingly, assumption homogeneity polymers is fundamentally flawed, resulting an overestimation values at energies below 2 MeV. Moreover, Bragg rule application...
This study provides accurate results for the electronic stopping cross sections of H, He, N, and Ne in silicon low to intermediate energy ranges using various non-perturbative theoretical methods, including real-time time-dependent density functional theory, transport section, induced-density approach. Recent experimental findings [Ntemou et al., Phys. Rev. B 107, 155145 (2023)] revealed discrepancies between estimates theory observed values. We show that these vanish by considering...
Using density functional theory combined with an evolutionary algorithm for crystal structure prediction, we study the elastic and electronic properties of various multi-principal element alloys that are based on CoCrFeNi. In total, nine quinary one senary CoCrFeNiX (X=Ti, V, Mn, MnV, Cu, Zr, Nb, Mo, Al, Al2) studied along base CoCrFeNi alloy. The aim current is twofold. First, test confirm ability presented methodology to predict Co, Cr, Fe, Ni elements. Second, calculate compare alloys, as...
The aim of this work is to study the microstructure four high entropy alloys (HEAs) produced by large scale vacuum die casting. Al40Cu15Mn5Ni5Si20Zn15, Al45Cu15Mn5Fe5Si5Ti5Zn20, Al35Cu5Fe5Mn5Si30V10Zr10, and Al50Ca5Cu5Ni10Si20Ti10 formed a mixture different structures, containing intermetallic compound (IC) solid solution (SS) phases. phases observed in casting were compared with equilibrium predicted Thermo-Calc. measured densities varied from 3.33 g/cm−3 5.07 microhardness 437 Hv 887 Hv....
Abstract The first human missions on Mars will likely involve several astrobiology‐driven science operations, at sites with high biosignature preservation potential. Here, we present a study of the radiation environment induced by Galactic Cosmic Rays and Solar Energetic Particles Oxia Planum, landing site European Space Agency ExoMars 2022 mission, two different locations in Mawrth Vallis, using Monte Carlo GEometry ANd Tracking 4‐based code dMEREM (detailed Martian Radiation Environment...
The self-consistent electron–ion potential V(r) is calculated for H+ ions in an electron gas system as a function of the projectile energy to model electronic stopping power conduction-band electrons. results show different potentials at low projectile-energies, related degrees excitation cloud surrounding intruder ion. This behavior can explain abrupt change velocity dependent screening-length found by use extended Friedel sum rule and possible breakdown standard free energies. A dynamical...
We present a combined theoretical and experimental study of the energy loss ${\mathrm{H}}_{2}{}^{+}$ molecular ions interacting with thin oxide carbon films. As result quantum mechanical interference target electrons, projectile differs from sum losses individual atomic projectiles. This difference is known as vicinage effect. Calculations based on time-dependent density functional theory allow first-principles description dynamics excitations produced by correlated motion nucleons forming...
A recent experimental study of the energy losses various ions in titanium nitride, low-energy range [M. A. Sortica et al., Sci. Rep. 9, 176 (2019)], showed a striking departure measured values from those predicted by density functional theory. They suggested electron promotion atomic collisions between dressed atoms as an explanation. In this Rapid Communication, we investigate process loss slow TiN using theoretical formulations that are based, on one side, self-consistent models nonlinear...
A nonlinear model for the stopping power of cluster ions based on partial-wave analysis is developed through generalization induced density approach (IDA) interaction homo- and heteronuclear molecular with a free-electron gas (IDAMol). We apply IDAMol to energy loss ${{\mathrm{H}}_{2}}^{+}$ dimers in ${\mathrm{SiO}}_{2}$ ${\mathrm{Al}}_{2}{\mathrm{O}}_{3}$, where we find that results are consistent established linear (dielectric) models at higher speeds, as expected small perturbations...
Abstract Triangulenes are a class of open‐shell triangular graphene flakes with total spin increasing their size. In the last years, on‐surface‐synthesis strategies have permitted fabricating and engineering triangulenes various sizes structures atomic precision. However, direct proof size remains elusive. this work, we report combined in‐solution on‐surface synthesis large nitrogen‐doped triangulene (aza‐[5]‐triangulene) on Au(111) surface, detection its high‐spin ground state....
Motivated by the radiation damage of solar panels in space, firstly, results Monte Carlo particle transport simulations are presented for proton impact on triple-junction Ga$_{0.5}$In$_{0.5}$P/GaAs/Ge cells, showing projectile penetration cells as a function energy. It is followed systematic {\it ab initio} investigation electronic stopping power protons different layers cell at relevant velocities via real-time time-dependent density functional theory (RT-TDDFT) calculations. The found to...
Modelling the inelastic scattering of electrons in water is fundamental, given their crucial role biological damage. In Monte Carlo track-structure (MC-TS) codes used to assess damage, energy loss function (ELF), from which cross sections are extracted, derived different semi-empirical optical models. Only recently have first ab initio results for ELF and become available. For benchmarking purpose, this work, we present linear-response time-dependent density functional theory calculations...
Understanding the generation and evolution of defects induced in matter by ion irradiation is fundamental importance to estimate degradation functional properties materials. Computational approaches used different communities, from space radiation effects nuclear energy experiments, are based on a number approximations that, among others, traditionally neglect coupling between electronic ionic degrees freedom description displacements. In this work, we study collision cascades GaAs,...
: Recent advances in attosecond spectroscopy techniques have fueled the interest theoretical description of electronic processes taking place subfemtosecond time scale. Here we study coupled dynamic screening a localized hole and photoelectron emitted from metal cluster using semi-classical model. Electron density dynamics is calculated with time-dependent functional theory, motion photoemitted electron described classically. We show that by electrons affects electron. At very beginning its...
This comprehensive study delves into the intricate interplay between protons and organic polymers, offering insights proton therapy in cancer treatment. Focusing on influence of spatial electron density distribution stopping power estimates, we employed time-dependent functional theory (TDDFT), coupled with Penn method. Surprisingly, assumption homogeneity polymers is fundamentally flawed, resulting an overestimation values at energies below 2 MeV, approximately. Moreover, Bragg's rule...
This study provides accurate results for the electronic stopping cross-sections of H, He, N, and Ne in silicon low to intermediate energy ranges using various non-perturbative theoretical methods, including real-time time-dependent density functional theory, transport cross-section, induced-density approach. Recent experimental findings [Ntemou \textit{et al.}, Phys. Rev. B {\bf 107}, 155145 (2023)] revealed discrepancies between estimates theory observed values. We show that these vanish by...
Plasmonic catalysis is a rapidly growing field of research, both from experimental and computational perspectives. Experimental observations demonstrate an enhanced dissociation rate for molecules in the presence plasmonic nanoparticles under low-intensity visible light. The hot-carrier transfer nanoparticle to molecule often claimed as mechanism dissociation. However, charge time scale on order few femtoseconds cannot be resolved experimentally. In this situation, ab initio non-adiabatic...
We demonstrate that high-intensity fields induce multiphoton absorption and ionization, driving hydrogen dissociation on a silver nanoshell. This highlights the need to account for strong-field effects in ab initio modeling of plasmonic catalysis.
We present real-time time-dependent density-functional-theory calculations of the electronic stopping power for negative and positive projectiles (electrons, protons, antiprotons, muons) moving through liquid water. After correction finite mass effects, nonlinear obtained in this paper is significantly different from previously known results semiempirical based on dielectric response formalism. Linear-nonlinear discrepancies are found both maximum value Bragg peak's position. Our indicate...
We assess the reliability of local density friction approximation and show that, despite strong approximations involved, it is able to provide a good estimate force suffered by an atomic particle at metal surface.