(X=Cl, Br, I) hybrid perovskites from tight binding modeling and NMR spectroscopy B. Traoré, C. Roiland, S. Boyer-Richard, G. Trippé-Allard, K. Jemli, E. Deleporte, J.-M. Jancu, R. Gautier, L. Le Pollès, J. Even and C. Katan 1 Institut des Sciences Chimiques de Rennes, CNRS, ENSCR, Rennes, France 2 Fonctions Optiques pour les Technologies de l’Information, INSA de Rennes, France 3 Laboratoire A...

für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...

We consider the nearest-neighbour tight binding model of honeycomb lattice in magnetic fields and discover surprizing new analytical results that fully explain fractal spectra experimentally observed asymmetries density states molecular graphene. describe a Cantor spectrum for irrational flux through honeycomb, establish existence zero energy Dirac cones each rational with explicit estimates on...

We present the tight-binding molecular dynamics (TBMD) scheme and describe its numerical implementation in a serial FORTRAN-77 code. We discuss how to organize a typical simulation and to control the I/O. An analysis of the computational workload is also presented and discussed. Ó 1998 Elsevier Science B.V. All rights reserved.

We investigate the tight-binding approximation for the dispersion of the p and p* electronic bands in graphene and carbon nanotubes. The nearest-neighbor tight-binding approximation with a fixed g0 applies only to a very limited range of wave vectors. We derive an analytic expression for the tight-binding dispersion including up to third-nearest neighbors. Interaction with more distant neighbor...

Adsorption of benzene and p-xylene on silicalite at infinite dilution at 20 "C has been investigated via direct integration and Monte Carlo techniques. A small uncertainty in crystal structure causes a very large difference in the values of the Henry constants, while the internal energy of adsorption is less sensitive to this uncertainty. The sensitivity of the Henry constant to structural deta...