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The impact of functionalization as well as guest encapsulation on the optoelectronic properties of the ExBox

The possibility of obtaining metal cluster (M3O(+), M = Li, Na, K) supported pristine, B-doped and BN-doped graphene nanoflakes (GR, BGR and BNGR, respectively) has been investigated by carrying out density functional theory (DFT) based calculations. Thermochemical analysis reveals the good stability of M3O(+)@GR/BGR/BNGR moieties. The dynamic stability of M3O(+)@GR/BGR/BNGR moieties is confirmed through an atom-centered density matrix propagation simulation at 298 K up to 500 fs. Orbital and electrostatic interactions play pivotal roles in stabilizing the metal-cluster supported graphene nanoflakes. The metal clusters lower the Fermi levels of the host nanoflakes and enable them to exhibit reasonably good optical response properties such as polarizability and static first hyperpolarizability. In particular, Na3O(+)/K3O(+)@BGR complexes exhibit very large first hyperpolarizability values at the static field limit. All the M3O(+)@BGR/BNGR moieties demonstrate broadband optical absorption encompassing the ultraviolet, visible as well as infrared domains. The metal-cluster supported graphene nanoflakes, in general, can sequestrate polar molecules, viz. CO, NO and CH3OH, in a thermodynamically more favorable way than GR, BGR and BNGR. In the adsorbed state, the CO, NO and CH3OH molecules, in general, attain an 'active' state as compared to their free counterparts.

The orbital free density functional theory and the single density equation approach are formally equivalent. An orbital free density based quantum dynamical strategy is used to study the quantum-classical correspondence in both weakly and strongly coupled van der Pol and Duffing oscillators in the presence of an external electric field in one dimension. The resulting quantum hydrodynamic equations of motion are solved through an implicit Euler type real space method involving a moving weighted least square technique. The Lagrangian framework used here allows the numerical grid points to follow the wave packet trajectory. The associated classical equations of motion are solved using a sixth order Runge–Kutta method and the Ehrenfest dynamics is followed through the solution of the time dependent Schrodinger equation using a time dependent Fourier Grid Hamiltonian technique. Various diagnostics reveal a close parallelism between classical regular as well as chaotic dynamics and that obtained from the Bohmian mechanics.