Structure determination of gas-phase niobium and tantalum carbide nanocrystals via infrared spectroscopy

Niobium and tantalum carbide clusters have been isolated in the gas phase and irradiated with intense tunable infrared (IR) light. Stable neutral clusters are selectively ionized and subsequently detected in a mass spectrometer. By tuning the IR frequency, infrared multiphoton absorption spectra are obtained for a whole range of clusters. These mass-selective IR spectra lead to insights into the structures of small niobium and tantalum carbide clusters and nanocrystals.     

Shubnikov-de haas effect in n-CdSnAs2

Shubnikov-de Haas oscillations in the transverse magnetoresistance of single-crystalline n-type CdSnAs₂ have been recorded at temperatures between 2 and 25 K in magnetic fields up to 5T. The electron concentration of the samples ranged from 2 × 10¹⁷ to 2 × 10¹⁸ cm^?3. The angular dependences of the oscillation periods and cyclotron effective masses showed that the conduction band exhibits an energy dependent anisotropy, obeying the Kildal band structure model. For the low-temperature values of the band parameters we found: a band gap E_g = 0.30 eV, a spin-orbit splitting Δ = 0.50 eV, a crystal field splitting parameter δ = ?0.09 eV, and an interband matrix element P = 8.5 × 10^?8eV cm. This simple four-level model was found to be not adequate to describe quantitatively the observed electronic effective g-factor for a sample with low electron concentration.     

1-Methylallyl(cyclooctatetraene)titanium

The complex 1-methylally(cyclooctatetraene)titanium has been prepared by the reaction of cyclooctatetraenetitanium chloride and 1-methylallylmagnesium bromide. The IR spectrum shows the vibrations of the h⁸-C₈H₈ ligand and of a π-bonded methylallyl group. The mass spectrum is also discussed.     

1,2-dioxetanes as chemiluminescent intermediates in the triplet oxygen oxygenation of olefins.

Several enol ethers react in the dark at elevated temperatures with triplet oxygen, producing ketones and chemiluminescene. Other electron-rich olefins were investigated.     

Influence of crystallographic displacement and g-factors on the groundstate of cerous magnesium nitrate

Since the thermodynamic properties of cerous magnesium nitrate play such an important role in low temperature physics we computed the influence of all variations still possible under the given set of known data: Small variation in the lattice structure, in particular the displacement of the center plane, small variations of the g-factor and the combination thereof.     

Gold cluster carbonyls: vibrational spectroscopy of the anions and the effects of cluster size, charge, and coverage on the CO stretching frequency

We report the vibrational spectra of the carbonyl complexes of anionic gold clusters in the range of the CO stretching frequency as measured in the gas phase using IR multiple photon dissociation spectroscopy. The investigated complexes contain between 3 and 14 Au atoms and up to 7 CO ligands. Special attention is given to the complexes that exhibit saturation CO coverage as well as to the monocarbonyl species. In conjunction with data from the corresponding cationic complexes we quantify how the CO stretching frequency varies with the charge state of the gold cluster. Our results provide a size- and charge-dependent basis to interpret values of the CO stretching frequency measured for CO on deposited gold clusters in terms of the charge states of the clusters.     

Modeling the phase diagram of carbon

We determined the phase diagram involving diamond, graphite, and liquid carbon using a recently developed semiempirical potential. Using accurate free-energy calculations, we computed the solid-solid and solid-liquid phase boundaries for pressures and temperatures up to 400 GPa and 12 000 K, respectively. The graphite-diamond transition line that we computed is in good agreement with experimental data, confirming the accuracy of the employed empirical potential. On the basis of the computed slope of the graphite melting line, we rule out the hotly debated liquid-liquid phase transition of carbon. Our simulations allow us to give accurate estimates of the location of the diamond melting curve and of the graphite-diamond-liquid triple point.