we optimized the geometries of the graphene and graphene with hydrogen using pw91vwn, pwcipl,mpwlyp, g96lyp, g96141.0-210.6-310, 6-31g*ievels of theory and compared our results with each other.we present the most important structural parameters determined for the addition of a hydrogen atom tographene and the outward movement of the carbon atom that is bonded to hydrogen is 0.48 a also wecalcul...

Even with modern computers, it is still not possible to solve the Schrodinger equation exactly for systems with more than a handful of electrons. For many systems, the deeply bound core electrons serve merely as placeholders and only a few valence electrons participate in the chemical process of interest. Pseudopotential theory takes advantage of this fact to reduce the dimensionality of a mult...

We here present additional theoretical analysis and experimental data supporting the conclusions in the article. First, the carbon nanotube dispersion relation including spin-orbit interaction is reviewed starting from a modified Dirac Hamiltonian, and the single-particle model used in the fitting procedure is explained. Second, tunneling spectroscopy data and the corresponding analysis used to...

The degenerate Anderson model with a nonlinear electron dispersion and an energy dependent hybridization is proven to exhibit hidden integrability and is diagonalized by the Bethe ansatz. If the impurity f -level energy lies below the conduction band edge, the spectrum of the system is shown to contain pairs of confined “gap excitations” and their heavy bound complexes. In addition, multielectr...

Subcycle strong-field ionization (SFI) underlies many emerging spectroscopic probes of atomic or molecular attosecond electronic dynamics. Extending methods such as attosecond high harmonic generation spectroscopy to complex polyatomic molecules requires an understanding of multielectronic excitations, already hinted at by theoretical modeling of experiments on atoms, diatomics, and triatomics....

We explore excitation and ionization by neutron impact as a novel tool for the investigation of electron-electron correlations in helium. We present single- and double-ionization spectra calculated in accurate numerical ab initio simulations for incoming neutrons with kinetic energies of up to 150 keV. The resulting electron spectra are found to be fundamentally different from photoionization o...

the complex of ce(iii), [ ce (phensc) (h 0) ] (c10 ) , was synthesized using the phensc, a hexadentate ligand,2,9-diformyl-1,lo- phenanthroline bis (semicarbazone), and characterized by x-ray diffraction. the cerium atom has an unusual coordination number of ten involving six donor atoms of the planar ligand in the equatorial plane and four oxygen atoms from four axial water molecules. the comp...