In this paper, the structural properties of the B30N20 molecule have been investigated at B3LYP/6-31G (d) level of theory. The optimized structure and electronic properties calculations for the studiedmolecule have been performed using Gaussian 03 program. A mathematical equation of third degreewas exploited for the correlation and exchange energy with the number of primitives. The NaturalBondi...

We study the effects of disorder in the electronic properties of graphene multilayers, with special focus on the bilayer and the infinite stack. At low energies and long wavelengths, the electronic self-energies and density of states exhibit behavior with divergences near half filling. As a consequence, the spectral functions and the conductivities acquire anomalous properties. In particular, w...

Abstract. In this chapter, we study the electronic structure of arbitrarily stacked multilayer graphene in the absence or presence of magnetic field. The energy band structure and the Landau level spectrum are obtained using a π-orbital continuum model with nearest-neighbor intralayer and interlayer tunneling terms. Using degenerate state perturbation theory, we analyze the low-energy effective...

This article reviews the basic theoretical aspects of graphene, a one-atom-thick allotrope of carbon, with unusual two-dimensional Dirac-like electronic excitations. The Dirac electrons can be controlled by application of external electric and magnetic fields, or by altering sample geometry and/or topology. The Dirac electrons behave in unusual ways in tunneling, confinement, and the integer qu...

Submitted for the MAR08 Meeting of The American Physical Society Electronic properties of adjoined TiO2 nanocrystals1 O. DIWALD, M.J. ELSER, N. SIEDL, Vienna University of Technology, Institute of Materials Chemistry, J. BERNARDI, Vienna University of Technology, USTEM — The discussion of particle attachment effects is indispensable for deeper insights into electronic conduction across grain bo...

In two recent publications [1] Graovac and Trinajstic developed the graph-theoretical description of the Möbius-type conjugated systems. For the role which the Möbius strip concept plays in the chemistry of annulenes and in the theory of the electrocyclic closures, see [1] and the papers cited therein. Möbius graphs differ from simple molecular graphs (also called [1] Hückel graphs) in having a...

Thin nanowires of silicon oxide were studied by pseudopotential density functional electronic structure calculations using the generalized gradient approximation. Infinite linear and zigzag Si-O chains were investigated. A wire composed of three-dimensional periodically repeated Si4O8 units was also optimized, but this structure was found to be of limited stability. The geometry, electronic str...

The most abundant fullerene molecule, C60, has just the right combination of size, chemical stability, and activity to serve as the building block for a large variety of solids with fascinating properties. After a short overview of the related carbon compounds, first the structures of the C60 molecule and the pure crystalline C60 are summarized. Experimental and theoretical works on the vibrati...

This paper provides a review of the state-of-the-art electronic-structure calculations of semiconductor nanowires. Results obtained using empirical k.p, empirical tight-binding, semi-empirical pseudopotential, and with ab initio methods are compared. For conciseness, we will restrict our detailed discussions to free-standing plain and modulated nanowires. Connections to relevant experimental da...

We investigate the effects of nitrogen impurities on the electronic properties of quantum dots realized in Z-shaped graphene nanoribbon junction. The system is studied using first principle calculations, based on the local spin density approximation (LSDA). Our results indicate that the presence of the impurities drastically changes the configuration of the localized states in the quantum dot. ...