Related papers: Electronic dynamics in long linear and cyclic poly…
A review work is done for electronic and optical properties of graphene nanoribbons in magnetic, electric, composite, and modulated fields. Effects due to the lateral confinement, curvature, stacking, non-uniform subsystems and hybrid…
Freestanding van der Waals crystals made of single-atom carbon chains (carbynes) have been recently realized technologically. Here we investigate their electronic and optical properties experimentally, by continuous-wave and time-resolved…
One of the most striking features of quantum mechanics is the appearance of phases of matter with topological origins. These phases result in remarkably robust macroscopic phenomena such as the edge modes in integer quantum Hall systems,…
The discovery of interaction-driven insulating and superconducting phases in moir\'e van der Waals heterostructures has sparked considerable interest in understanding the novel correlated physics of these systems. While a significant number…
We present atomistic molecular dynamics simulations of two Polyethylene systems where all entanglements are trapped: a perfect network, and a melt with grafted chain ends. We examine microscopically at what level topological constraints can…
Twisted bilayers host many emergent phenomena in which the electronic excitations (quasiparticles - QPs) are closely intertwined with the local stacking order. By inspecting twisted hexagonal boron nitride (t-hBN), we show that non-local…
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…
Nowadays sp carbon chains terminated by graphene or graphitic-like carbon are synthesized routinely in several nanotech labs. We propose an ab-initio study of such carbon-only materials, by computing their structure and stability, as well…
Shape transformations in driven and damped molecular chains are considered. Closed chains of weakly coupled molecular subunits under the action of spatially homogeneous time-periodic external field are studied. The coupling between the…
The spectral properties of up to four interacting electrons confined within a quasi one--dimensional system of finite length are determined by numerical diagonalization including the spin degree of freedom. The ground state energy is…
We study the interplay of intrinsic-electronic and environmental factors on long-range charge transport across molecular chains with up to $N\sim 80$ monomers. We describe the molecular electronic structure of the chain with a tight-binding…
The structure and dynamics of a range of polystyrene sulphonate comb polyelectrolytes with well defined chain architectures were examined with static light scattering, dynamic light scattering, small angle neutron/X-ray scattering, particle…
Abbreviated Abstract: We study correlated states in a circular and linear-chain configuration of identical two-level atoms containing the energy of a single quasi-resonant photon in the form of a collective excitation, where the collective…
The electronic properties of single-layer antimony are studied by a combination of first-principles and tight-binding methods. The band structure obtained from relativistic density functional theory is used to derive an analytic…
The global potential energy surfaces of the first six singlet electronic states of CO$_2$, 1---3$^1/!A'$ and 1---3$^1/!A"$ are constructed using high level ab initio calculations. In linear molecule, they correspond to…
Rotated graphene multilayers form a new class of graphene related systems with electronic properties that drastically depend on the rotation angles. It has been shown that bilayers behave like two isolated graphene planes for large rotation…
We present a comprehensive characterization of Cyclo-graphyne (CGY), an emerging 2D carbon allotrope with a porous structure of sp/sp$^2$-hybridized carbon atoms. Using density functional theory, we systematically investigate its…
We study, at zero temperature, the dynamics of a single electron in a Holstein model augmented by site-diagonal, binary-alloy type disorder. The average over the phonon vacuum and the alloy configurations is performed within a generalized…
We report the computational discovery and characterization of Dodecaphenylyne (DP), a novel carbon allotrope with a distinctive geometric arrangement. DP structural, thermodynamic, mechanical, electronic, and optical properties were…
The tunability of binding energies is explored by modulating a finite dielectric slab width in a planar, three dielectric system. After verifying the equivalence of the field method and method of images, three different configurations are…