Related papers: Coronene: a model for ultrafast dynamics in graphe…
We report studies of the correlated excited states of coronene and substituted coronene within the Pariser-Parr-Pople (PPP) correlated $\pi$-electron model employing symmetry adapted density matrix renormalization group technique. These…
Aims. Due to the limitations of current computational technology, the fragmentation and isomerization products of vibrationally-excited polycyclic aromatic hydrocarbon (PAH) molecules and their derivatives are poorly studied. In this work,…
In recent years Polycyclic Aromatic Hydrocarbons (PAHs) have been studied for their electronic properties as they are viewed as nanodots of graphene. They have also been of interest as functional molecules for applications such as light…
Understanding and controlling hot-carrier relaxation in graphene is crucial for advancing ultrafast optoelectronic and terahertz technologies. Here, we investigate carrier cooling dynamics in monolayer and bilayer graphene using…
In this article we present and compare two different, coarse-grained approaches to model electrostatic interactions of disc-shaped aromatic molecules, specifically coronene. Our study builds on previous work [J. Chem. Phys. 141, 214110…
Graphene-based nanostructured systems and van-der-Waals heterostructures comprise a material class of growing technological and scientific importance. Joining materials with vastly different properties, polymer-graphene heterosystems…
Functionalized polcyclic aromatic hydrocarbons (PAHs) are an interesting class of molecules in which the electronic state of the graphene-like hydrocarbon part is tuned by the functional group. Searching for new types of donor and acceptor…
The nonlinear dynamics of a one-dimensional molecular crystal in the form of a chain of planar coronene molecules is analyzed. Using molecular dynamics, it is shown that a chain of coronene molecules supports acoustic solitons,…
We have studied the interaction of polyaromatic hydrocarbons (PAHs) with the basal plane of graphite using thermal desorption spectroscopy. Desorption kinetics of benzene, naphthalene, coronene and ovalene at sub-monolayer coverages yield…
Fullerene complexes may play a key role in the design of future molecular electronics and nanostructured devices with potential applications in light harvesting using organic solar cells. Charge and energy flow in these systems is mediated…
A novel method for fast fabrication of mesoscopic multilayered graphene electronic devices utilizing nanoprobes to exfoliate graphite flakes is developed. The magnetoresistance of these devices exhibit pronounced Shubnikov-de Haas…
The simple ultraviolet absorption spectrum of thiophene is investigated using a combination of a vibronic coupling model Hamiltonian with multi-configuration time-dependent Hartree quantum dynamics simulations. The model includes five…
We review our recent time- and angle-resolved photoemission spectroscopy experiments, which measure the transient electronic structure of optically driven graphene. For pump photon energies in the near infrared…
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…
We numerically investigate the excitation and temporal evolution of oscillations in a two-dimensional coronal arcade by including the three-dimensional propagation of perturbations. The time evolution of impulsively generated perturbations…
In this work, we investigate the adsorption of a single cobalt atom (Co) on graphene by means of the complete active space self-consistent field approach, additionally corrected by the second-order perturbation theory. The local structure…
Coronene, a polyaromatic hydrocarbon, has been crystallized for the first time in a different polymorph using a crystal growth method that utilizes magnetic fields to access a unit cell configuration that was hitherto unknown. Crystals…
The electronic bound states and resonances in the vicinity of the Dirac point energy due to the adsorption of calcium dimers on a suspended graphene monolayer are explored theoretically using density functional theory (DFT) and an improved…
The electronic spectra of gas-phase cationic polycyclic aromatic hydrocarbons (PAHs), trapped in the Fourier Transform Ion Cyclotron Resonance cell of the PIRENEA experiment, have been measured by multiphoton dissociation spectroscopy in…
Laterally localized electronic states are identified on a single layer of graphene on ruthenium. The individual states are separated by 3 nm and comprise regions of about 90 carbon atoms. This constitutes a quantum dot array, evidenced by…