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Supramolecular chemistry protocols applied on surfaces offer compelling avenues for atomic scale control over organic-inorganic interface structures. In this approach, adsorbate-surface interactions and two-dimensional confinement can lead…
Predictions state that graphene can spontaneously develop magnetism from the Coulomb repulsion of its $\pi$-electrons, but its experimental verification has been a challenge. Here, we report on the observation and manipulation of individual…
Understanding of degradation mechanisms in polymer:fullerene bulk-heterojunctions on the microscopic level aimed at improving their intrinsic stability is crucial for the breakthrough of organic photovoltaics. These materials are vulnerable…
This master's thesis investigates the thermal and photochemical dehydrogenation of ethylbenzene (EB) to styrene on the rutile TiO$_{2}$(110) surface. A dual-methodological quantum chemical approach is used for this investigation. While…
We report the detection, for the first time in space, of a new non-functionalised hydrocarbon cycle in the direction of TMC-1: o-C6H4 (ortho-benzyne). We derive a column density for this hydrocarbon cycle of (5 +/- 1)e11 cm-2. The abundance…
In this work, we present a theoretical study of spin transport in a trilayer pseudospin-valve (PSV) heterostructure composed of electrode (L_l)/insulator/electrode (L_r). The insulating layer corrresponds to a semiconductor (SC) with a…
Two-dimensional transition metal carbides (MXenes), especially their few-layered nanosheets, have triggered burgeoning research attentions owing to their superiorities including extraordinary conductivity, accessible active surface, and…
We discuss the chiral decomposition of non-symmetric stacking structures. It is shown that the low-energy electronic structure of Bernal stacked graphene multilayer deposited on h-BN consists of chiral pseudospin doublets. N-layer graphene…
Heterostructures combining graphene with 3d transition metal ferromagnets (FMs) enable various spin-based phenomena at ultrafast timescales. However, challenges such as the interfacial impedance mismatch, FM deposition-induced defect…
Rotationally resolved infrared spectra are reported for the X-HCN (X = Cl, Br, I) binary complexes solvated in helium nanodroplets. These results are directly compared with that obtained previously for the corresponding X-HF complexes [J.…
We have developed a novel method for crystalline hydrogenation of graphene on the nanoscale. Molecular hydrogen was physisorbed at 5 K onto pristine graphene islands grown on Cu(111) in ultrahigh vacuum. Field emission local to the tip of a…
Carbon based systems are prominent candidates for a solid-state spin-qubit due to weak spin-orbit and hyperfine interactions in combination with a low natural abundance of spin carrying isotopes. We consider the effect of the hyperfine…
We show that ordered monolayers of organic molecules stabilized by hydrogen bonding on the surface of exfoliated few-layer hexagonal boron nitride (hBN) flakes may be incorporated into van der Waals heterostructures with integral few-layer…
Quantum harmonic oscillators model a wide variety of phenomena ranging from electromagnetic fields to vibrations of atoms in molecules. Their excitations can be represented by bosons such as photons, single particles of light, or phonons,…
We present theoretical results based on mean-field and exact many-body approaches showing that in bilayer triangular graphene quantum dots with zigzag edges the magnetism can be controlled by an external vertical electric-field. We…
We report on the synthesis, crystal structure, and magnetic properties of a previously unreported Co$^{2+}$ $S={3 \over 2}$ compound, (C$_{4}$H$_{12}$N$_{2}$)[CoCl$_{4}$], based upon a tetrahedral crystalline environment. The $S={3 \over…
We theoretically propose a novel spin-dependent electronic transport mechanism in which the spin-unpolarized electron beam is split into different directions depending on spins at an atomic domain boundary in non-magnetic material.…
Based on ab initio calculations, we study the effect of intercalating twisted bilayer graphene with carbon. Surprisingly, we find that the intercalant pulls the atoms in the two layers closer together locally when placed in certain regions…
Recent experiments indicate room-temperature ferromagnetism in graphite-like materials. This paper offers multiple spin state analysis applied to asymmetric graphene molecule to find out mechanism of ferromagnetic nature. First principle…
The deposition of a monolayer by direct self-assembly from solution of an active spin-crossover (SCO) complex via chemisorption has been achieved starting from the perchlorate salt of Co(II) bis(4-(4-carboxyphenyl)-2,2:6,2-terpyridine).…