RESUMEN
The equilibrium geometries, growth patterns, stabilities, and electronic properties of bimetallic Be2Si(n) (n = 1-11) clusters are systematically investigated at the B3LYP/6-311G(d) level of theory. Harmonic vibrational analysis has been performed to assure that the optimized geometries are stable. The optimized results suggest that the three-dimensional structures are observed for the most stable isomers of Be2Si(n) clusters when n > 2. The calculated vertical ionization potential for the lowest-energy isomers are comparable to the experimental values of Si(n+2). According to the averaged binding energy, fragmentation energy, second-order energy difference and HOMO-LUMO gaps calculations, we identify that the Be2Si2 and Be2Si5 clusters are more stable, and Be atoms doping enhance the chemical reactivity of the Si n host. The natural population and natural electron configuration analyses indicate that the Be atoms possess positive charge at n = 1-5 but negative charge at n = 6-11. The chemical hardness of Be2Si(n) clusters show three local maxima at n = 2, 5, and 9, whereas three local minima are found for the corresponding chemical potential, meaning these clusters are more stable than their neighboring cluster sizes.
RESUMEN
The micro-behaviours of shock ignition of epoxypropane were studied by OMA (optical multii channal system) and monochromator techniques. The radicals O, CH2O, C2, CH, CH3O, CO2 and H2O were observed by OMA spectrometer. The delay time and critical condition of shock ignition were determined using three monochromators and gauge. The emergence of intermediate product of O for epoxypropane after shock ignition is always the earliest.