Carbon Bond Breaking under Ar-Ion Irradiation in Dependence on sp Hybridization: Car-Parrinello, Ehrenfest, and Classical Dynamics Study.

The modeling of low-temperature plasma synthesis of low-dimensional carbon coatings remains a challenge, since the long-time spans must be simulated for structural relaxation. A proper theoretical method should be chosen to address possible charge-transfer processes. Considering the possibility of linear-chained carbon (LCC) synthesis simulation, a numerical study of the C-C bond breaking under slow argon-ion irradiation is performed for the model molecules of 2,2,3,3-tetramethylbutane (sp hybridization), 1,2,3-butatriene (sp), and 2-butyne (sp).

Energy band gaps and excited states in Si QD/SiO /R O (R = Si, Al, Zr) suboxide superlattices.

X-ray and optical spectroscopies were applied in order to study the band structure and electronic excitations of the SiO /R O (R  =  Si, Al, Zr) suboxide superlattices. The complementary x-ray emission and absorption measurements allow for the band gap values for the SiO layers to be established, which are found to have almost no dependency on the cation type R. It is determined that, after annealing, the stoichiometric factor x remains near 1.

Interference effects in the UV(VUV)-excited luminescence spectroscopy of thin dielectric films.

The problem of exciting UV and VUV light interference affecting experimental photoluminescence excitation spectra is analysed for the case of thin transparent films containing arbitrarily distributed emission centres. A numerical technique and supplied software aimed at modelling the phenomenon and correcting the distorted spectra are proposed. Successful restoration results of the experimental synchrotron data for ion-implanted silica films show that the suggested method has high potential.