Showing papers in "Chemical Physics Letters in 2005"

TL;DR: In this article, a general approach for obtaining systematic sequences of atomic single-particle basis sets for use in correlated electronic structure calculations of molecules was developed, and all the constituent functions are defined as the solutions of variational problems.

TL;DR: Theoretical calculations of the Raman intensities and the simulated Raman spectra of platinum(II) complexes were presented in this article, where the clear-cut assignment of the Pt-ligand vibrations in the analyzed compounds has been made on the basis of the calculated potential energy distribution.

TL;DR: F-doped TiO2 powders demonstrated very high visible-light photocatalytic activities for decomposition of both acetaldehyde and trichloroethylene.

TL;DR: In this article, size-dependent blue shifts of photoluminescence and absorption spectra revealed the quantum confinement effect and the band gap enlargement was in agreement with the theoretical calculation based on the effective mass model.

TL;DR: The carbon-doped titania with high surface area was prepared by temperature-programmed carbonization of K-contained anatase titania under a flow of cyclohexane.

TL;DR: In this paper, the authors describe special silver nanoparticle array structures that lead to exceptionally large electromagnetic field enhancements at specific locations in the structure, thus providing a purely electromagnetic mechanism for producing single molecule surface enhanced Raman scattering (SMSERS) enhancements.

TL;DR: In this paper, a series of carbons with similar microtextural characteristics (SBET about 800m2/g, micropore fraction 0.84-0.93) were tested for supercapacitor application.

TL;DR: In this article, the contact angle between multiwall carbon nanotubes, carbon nanofiber and carbon fibers, and polypropylene and polyethylene glycol was measured using electron microscopy.

TL;DR: In this article, the absorption spectra and photovoltaic effect in thin films consisting of a blend of p-type poly(3-hexylthiophene) and n-type acceptor [6,6]-phenyl C60 butyric acid methyl ester have been studied and a decrease in inter-band absorption in the wavelength range of 450-600nm is observed.

TL;DR: In this article, a systematic X-ray diffraction analysis for the ordered water inside single-walled carbon nanotubes (SWNTs) with diameters of 10.9-15.2 A was performed.

TL;DR: The performance of range separated hybrid exchange functional, consisting in a mix of short range density functional exchange with long range Hartree-Fock exchange, is tested against formation enthalpies of molecules, ionization potentials of atoms and dissociation curves of 2-center 3-electron systems as mentioned in this paper.

TL;DR: In this paper, a basis set of the atomic natural orbital (ANO) type was developed for the actinide atoms Ac-Cm. The basis sets were obtained from the average density matrix of the ground and lowest excited states of the atom, the positive ions, and the atom in a electric field.

TL;DR: In this article, the effect of different purification methods on the optical quality of colored ionic liquids was studied and compared, and it was shown that column liquid chromatography is not always a good technique to prepare spectrograde imidazolium halide ionic liquid.

TL;DR: In this paper, the optical behavior of a typical imidazolium ionic liquid was investigated and it was found that the fluorescence peak position of [bmim][PF 6 ] is strongly dependent on the excitation wavelength.

TL;DR: In this article, the mechanism of transition during an activated process is best described in terms of the isocommittor surfaces, which can be used to identify effective transition tubes inside which the reactive trajectories involved in the activated process stay confined.

TL;DR: In this paper, an in situ Raman spectroscopy study of oxidation-induced changes in the structure and composition of double-wall carbon nanotubes (DWCNTs) was presented.

TL;DR: In this paper, the hydrogen storage capacities of palladium-and vanadium-doped carbon nanotubes (CNTs) at room temperature were investigated using the Sieverts apparatus.

TL;DR: In this article, the authors reported the first example of the functionalization of single wall carbon nanotubes with an enzyme via the formation of a covalent bond as shown particularly by Fourier transform infrared spectroscopy.

TL;DR: In this article, the electrical conductivity of the carbonized polyacrylonitrile (PAN) nanofiber paper along the spinning direction was found to be about three times larger than that normal to the normal spinning direction.

TL;DR: In this paper, a tris-8-hydroxy-quinolinato aluminum (Alq3) instead of bathocuproine (BCP) is adopted as the buffer of the device, resulting in 150 times longer lifetime.

TL;DR: In this paper, the results of photocatalytic hydrogen evolution in aqueous methanol solution under UV-Vis light irradiation showed that activity of hydrogen production strongly depended on the amount of Ni doped.

TL;DR: In this article, the authors presented the highest resolution (∼0.075nm) measurements in the energy range 6.0-11.0 eV and allowed a detailed analysis of several new vibrational progressions to be observed in the 8.5-10 eV region and enabled them to assign the Rydberg series in the 9.9-10.8 eV energy absorption for the first time.

TL;DR: In this article, Molybdenum oxide nanorods were prepared via infrared irradiation heating a Mo foil directly in air and deposited over alumina transducers equipped with Pt heater and IDC contacts in order to investigate their gas sensing properties.

TL;DR: In this paper, a time-progressive investigation of the growth process was performed based on FE-SEM images of carbon nanotube films grown for different CVD times, and measurements of the film thickness by SEM and optical absorbance showed a nonlinear growth rate.

TL;DR: In this article, the electron backscatter diffraction (EBSD) analysis was used to find that the SWNTs are aligned along specific crystalline directions corresponding to the anisotropic pseudo-one-dimensional array of Al atoms on these surfaces.

TL;DR: In this paper, it was shown that even large molecules such as rhodamine 6G and crystal violet can locate themselves into highly SERS-active sites during rearrangement of the metal nanoparticles.

TL;DR: In this paper, resistance measurements and direct spectroscopic investigations were used to monitor the surface reaction path between oxygen and water at the surface of SnO2 and found that there is a significant interaction between adsorbed oxygen ions and water vapour, which results in formation of terminal hydroxyl groups on tin dioxide surface.

TL;DR: In this article, the authors reported formation of high aspect ratio zirconia nanotubes by electrochemical anodization of Zirconium in a 1 M (NH 4 ) 2 SO 4 electrolyte containing 0.5 wt% NH 4 F.

TL;DR: In this paper, carbon nanotubes (CNTs) were synthesized using chemical vapor deposition of ferrocene and acetylene in the temperature range 600-800 °C, providing an activation energy 30 kcal/mol which is close to the diffusion energy of carbons in the bulk iron metal.