Related papers: Control of polymorphism in coronene by the applica…
Crystals of tetracene have been studied by means of lattice phonon Raman spectroscopy as a function of temperature and pressure. Two different phases (polymorphs I and II) have been obtained, depending on sample preparation and history.…
Assuming a delta pulse excitation, quantum wavepackets are propagated on the excited state manifold in the energy range from 3.4-5.0 eV for coronene and 2.4-3.5 eV for circumcoronene to study the time evolution of the states as well as…
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…
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…
PbTe crystals have a soft transverse optical phonon mode in the terahertz frequency range, which is known to efficiently decay into heat-carrying acoustic phonons, resulting in anomalously low thermal conductivity. Here, we studied this…
Anthracene derivative compounds are currently investigated because of their unique physical properties (e.g., bright luminescence and emission tunability), which make them ideal candidates for advanced optoelectronic devices. Intermolecular…
Electrical control of magnetization or magnetic control of polarization offers an extra degree of freedom in materials possessing both electric and magnetic dipole moments viz., magnetoelectric multiferroics. Microstructure with…
Boron is a unique element, being the only element, all known polymorphs of which are superhard, and all of its crystal structures are distinct from any other element. The electron-deficient bonding in boron explains its remarkable…
We explore polaronic quantum transport in three-dimensional models of disordered organic crystals with strong coupling between electronic and vibrational degrees of freedom. By studying the polaron dynamics in a static disorder environment,…
The crystal structure of boron is unique among chemical elements, highly complex, and imperfectly known. Experimentalists report the beta-rhombohedral (black) form is stable over all temperatures from absolute zero to melting. However,…
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,…
The crystal structure and phonon dynamics of pentacene is computed with the Quasi Harmonic Lattice Dynamics (QHLD) method, based on atom-atom potential. We show that two crystalline phases of pentacene exist, rather similar in thermodynamic…
A 3 nm coronene coating and a 4 nm amorphous carbon coating with uniform shell-core encapsulation structure for nanosized boron (B) powders are formed by a simple process, where coronene is directly mixing with boron particles without a…
Recent decades have witnessed the breakthroughs in utilizing electron beams as the smallest tools to tailor materials. Whereas, the manipulation of atoms in a controllable manner by the electron beams is a long-time challenge due to the…
Boron is an element of fascinating chemical complexity. Controversies have shrouded this element since its discovery was announced in 1808: the new 'element' turned out to be a compound containing less than 60-70 percent of boron, and it…
We have obtained the first-principles electronic structure of solid coronene, which has been recently discovered to exhibit superconductivity with potassium doping. Since coronene, along with picene, the first aromatic superconductor, now…
Crystallization of rubrene, progressing from an amorphous phase to a triclinic meta-stable and ultimately to the orthorhombic stable phase, offers broad applications not only in organic electronic devices but also for in-depth studies of…
Pentacene crystallizes in a layered structure with a herringbone arrangement within the layers. The electronic properties depend strongly on the stacking of the molecules within the layers (Haddon et al., 2002). We have synthesized four…
Polycyclic aromatic hydrocarbons are an important component of the interstellar medium of galaxies and photochemistry plays a key role in the evolution of these species in space. Here, we explore the photofragmentation behaviour of the…
We have performed a comprehensive computational study of the vibrational properties and electron-phonon couplings in the three known polymorphs of pentacene. Vibrational patterns and electron-phonon interactions were calculated at several…