We report density functional study of alternate fullerene-like cage structures and finite closed, capped single-wall nanotubes of aluminum nitride. The cages and nanotubes studied are modeled as Al24N24, Al28N28, Al32N32, Al36N36, Al48N48, and Al96N96. The structure optimization and calculation of the electronic structure, vertical ionization potential, and the electron affinity are performed a...

We combine classical molecular dynamics simulations and quantum density functional theory calculations to study the temperature effects on the electron affinity of the water octamer. The atomistic simulations provide a sample of the cluster's conformations as a function of the temperature, on which the density functional calculations are carried on. As the temperature increases, the cluster und...

Anion photoelectron spectroscopy (PES) and electron energy-loss spectroscopy (EELS) probe different regions of the anionic potential energy surface. These complementary techniques provided information about anionic states of acetoacetic acid (AA). Electronic structure calculations facilitated the identification of the most stable tautomers and conformers for both neutral and anionic AA and dete...

Our experimental and computational results demonstrate an unusual electrophilicity of oxalic acid, the simplest dicarboxylic acid. The monomer is characterized by an adiabatic electron affinity and electron vertical detachment energy of 0.72 and 1.08 eV (±0.05 eV), respectively. The electrophilicity results primarily from the bonding carbon-carbon interaction in the singly occupied molecular or...

Detachment of neutral cations/anions from solid alkali halides can in principle be provoked by donating/subtracting electrons to the surface of alkali halide crystals, but generally constitutes a very endothermic process. However, the amount of energy required for emission is smaller for atoms located in less favorable positions, such as surface steps and kinks. For a corner ion in an alkali ha...

We report the results of a theoretical study of sequential oxidation of gallium oxide clusters from Ga3O4 to Ga3O8. These results, based on density functional theory calculations, find the ground state of the neutral clusters to be in the lowest spin state with nearly the same binding energy of 3.5 eV per atom. Electron affinity, ionization potential and HOMO–LUMO gap values of these oxygen-ric...

A semiempirical molecular orbital method (CAChe) was applied to delineate the relationship between cytotoxicity against the human squamous cell carcinoma line HSC-2 (evaluated by 50% cytotoxic concentration, CC50) of 20 coumarin (2H-pyran-2-one) derivatives and twelve physical parameters (descriptors) calculated by the CONFLEX/PM3 method. There was a highly significant correlation between the C...

Awareness of the harmful effects of radiation has increased interest in finding the mechanisms of DNA damage. Radical and anion formation among the DNA base pairs are thought to be important steps in such damage [Collins, G. P. (2003) Sci. Am. 289 (3), 26-27]. Energetic properties and optimized geometries of 10 radicals and their respective anions derived through hydrogen abstraction from the W...

A pure iodine plasma is generated by a cylindric arc at 1 atm and 6 to 30 amps within a quartz tube of 8 mm diameter. The radiation emitted along the arc axis was measured absolutely in the wavelength range from 0.2 —\.9 fx. In the uv-region it consists mainly of the affinity continuum due to transitions of free electrons to the ground level of the negative iodine ions. The first threshold of t...