Search
Now showing items 11-20 of 201
Quantifying electronic band interactions in van der Waals materials using angle-resolved reflected-electron spectroscopy
(Nature Publishing, 2016-11-29)
High electron mobility is one of graphene's key properties, exploited for applications and fundamental research alike. Highest mobility values are found in heterostructures of graphene and hexagonal boron nitride, which ...
Elementary reactive processes of nitrogen and hydrogen on metal surfaces: A theoretical study
(2016-12-16)
We present a theoretical study of elementary reaction take place at solid surfaces. Calculations based on density functional theory (DFT) were performed to obtain the minimum energy structure of the Fe(111) surface as well ...
Theoretical simulations of nanoconfined water
(2017-06-05)
El objetivo de esta tesis es el estudio de las propiedades del agua bidimensional por simulacionescomputacionales. Lo hacemos basándonos en dinámica molecular utilizando potenciales empíricos ycálculos de primeros principios. ...
Creating stable Floquet–Weyl semimetals by laser-driving of 3D Dirac materials
(Nature Publishing, 2017-01-17)
Tuning and stabilizing topological states, such as Weyl semimetals, Dirac semimetals or topological insulators, is emerging as one of the major topics in materials science. Periodic driving of many-body systems offers a ...
Ullmann coupling reaction in unconventional surfaces
(2017-07-14)
En el presente trabajo estudiamos el crecimiento de nano-estructuras de grafeno (GNR) mediante la reacción de Ullmann en superficies tecnológicamente relevantes.Desde su redescubrimiento allá por el año 2004, el grafeno ...
Electronic non-adiabatic dynamics in enhanced ionization of isotopologues of hydrogen molecular ions from the exact factorization perspective
(Royal Society of Chemistry, 2017-03-28)
It was recently shown that the exact potential driving the electron's dynamics in enhanced ionization of H-2(+) can have large contributions arising from dynamic electron-nuclear correlation, going beyond what any ...
Quantum plasmonics: from jellium models to ab initio calculations
(Walter de Gruyter, 2016-08)
Light-matter interaction in plasmonic nanostructures is often treated within the realm of classical optics. However, recent experimental findings show the need to go beyond the classical models to explain and predict the ...
Electronic and transport properties of 2D Dirac materials: graphene and topological insulators.
(2018-07-20)
This thesis presents a set of contributions to the field of 2D Dirac materials, which have emerged as promising candidates for future nanoelectronics. The electronic and transport properties of various graphene-based ...
Nonequilibrium dynamics and molecular mobility in polymer glasses: from bulk to 3-D confinement
(2018-05-25)
El objetivo general de éste trabajo es alcanzar una comprensión profunda de los procesos cinéticos y termodinámicos que influyen en la transición vítrea de materiales amorfos basados en polímeros. La ciencia en el estado ...
Plasmons in nanoparticles: atomistic Ab Initio theory for large systems
(2018-07-05)
El trabajo realizado en esta tesis doctoral se centra en la implementación de nuevos algoritmos y de suaplicación en diferentes tipos de nanoestructuras. El programa científico en el que se han llevado a cabolas extensiones ...