Related papers: Excited States and Optical Properties of Hydrogen-…
Chemical adsorption of atomic hydrogen on a negatively charged single layer graphene sheet has been analyzed with ab-initio Density Functional Theory calculations. We have simulated both finite clusters and infinite periodic systems to…
The presence of solvent tunes many properties of a molecule, such as its ground and excited state geometry, dipole moment, excitation energy, and absorption spectrum. Because the energy of the system will vary depending on the solvent…
Graphene, being an ultrathin, durable, flexible, transparent material with superior conductivity and unusual optical properties, promises many novel applications in electronics, photonics and optoelectronics. For applications in…
Capacitance measurements provide a powerful means of probing the density of states. The technique has proved particularly successful in studying 2D electron systems, revealing a number of interesting many-body effects. Here, we use…
We have formulated a theory for investigating the conditions which are required to achieve entangled states of electrons on graphene and three-dimensional (3D) topological insulators (TIs). We consider the quantum entanglement of spins by…
The aim of this work is to describe the thermodynamic properties of an electron gas in graphene placed in a constant magnetic field. The electron gas is constituted by $N$ Bloch electrons in the long wavelength approximation. The partition…
We propose an experimentally friendly scheme for trapping quasi- relativistic elec- trons in graphene by an electromagnetic beam with circular polarization and spatially inhomogeneous profile with an intensity dip. The trapping is achieved…
Photophysical and photochemical processes are ruled by the interplay between transient vibrational and electronic degrees of freedom, which are ultimately determined by the multidimensional potential energy surfaces (PESs). Differences…
Oxygen molecules are found to exhibit non-negligible reactivity with graphene under strong light irradiation in the presence of water. The reaction is triggered by the laser Raman spectroscopy measurement itself, and the D band (ca. 1340…
Molecular crystals are a prototypical class of van der Waals (vdW) bound organic materials with excited state properties relevant for optoelectronics applications. Predicting the structure and excited state properties of molecular crystals…
We consider the optical properties of the half-filled AB-stacked bilayer graphene with the excitonic pairing and condensation between the layers. Both intra and interlayer local Coulomb interaction effects have been taken into account and…
This paper describes a method to do ab initio molecular dynamics in electronically excited systems within the random phase approximation (RPA). Using a dynamical variational treatment of the RPA frequency, which corresponds to the…
The study of hyperfine interactions in optically excited fullerenes has recently acquired importance within the context of nuclear spin entanglement for quantum information technology. We here report a first-principles pseudopotential study…
Emissive organic radicals are currently of great interest for their potential use in the next generation of highly efficient organic light emitting diode (OLED) devices and as molecular qubits. However, simulating their optoelectronic…
The electronic structure of pentacene decorated with dipole groups (d-pentacene) and adsorbed onto a graphene substrate has been studied within the density functional theory. Three reference configurations have been considered, namely the…
Non-covalent functionalization via physisorption of organic molecules provides a scalable approach for modifying the electronic structure of graphene while preserving its excellent carrier mobilities. Here we investigated the physisorption…
We investigate strongly asymmetric self-assembled nanostructures with one of dimensions reaching hundreds of nanometers. Close to the nanowire-like type of confinement, such objects are sometimes assigned as one-dimensional in nature. Here,…
The absorption energy of atomic hydrogen at rotated graphene bilayers is studied using ab initio methods based on the density functional theory including van der Waals interactions. We find that, due to the surface corrugation induced by…
We investigate the electrostatic confinement of charge carriers in a gapped graphene quantum dot in the presence of a magnetic flux. The circular quantum dot is defined by an electrostatic gate potential delimited in an infinite graphene…
We study theoretically the properties of buckled graphene-like materials, such as silicene and germanene, in a strong perpendicular magnetic field and a periodic potential. We analyze how the spin-orbit interaction and the perpendicular…