Charge density distribution in ampicillin trihydrate was investigated experimentally. Results were compared with the quantum calculations using density functional theory. The charge derived properties including Mullik...Charge density distribution in ampicillin trihydrate was investigated experimentally. Results were compared with the quantum calculations using density functional theory. The charge derived properties including Mulliken atomic charges, dipole moment, and molecular electrostatic potential were calculated. The multipole analysis was done for the refinement of experimental population parameters. The structure factors obtained from multipole treat- ment were used for the construction of Fourier maps. Topological properties of the charge distribution were discussed and the characteristics of （3, -1） critical points were analyzed.展开更多
Pure and Smdoped NdOnanophosphors were synthesized using modified Pechini method. The phase formation with symmetry of the sample is confirmed by the Rietveld refinement of the powder Xray diffraction(PXRD) data. The ...Pure and Smdoped NdOnanophosphors were synthesized using modified Pechini method. The phase formation with symmetry of the sample is confirmed by the Rietveld refinement of the powder Xray diffraction(PXRD) data. The surface morphology and the crystallite size were examined using scanning electron microscopy(SEM) and transmission electron microscopy(TEM) and the results confirmed that the synthesized particles are in nanosize. The energy-dispersive X-ray(EDX) analysis was done to confirm the purity of the sample. The optical properties of the sample were studied using ultraviolet-visible range(UV-Vis) spectroscopic analysis and photoluminescence studies. The calculated band gap of the synthesized NdOwas found to be higher than that of bulk NdO. The photoluminescence(PL) of the prepared samples reveals that doping with Sm3+ ion has influenced the optical properties. Quantitative investigation on charge density distribution was done by analysing the 3-dimensional and 2-dimensional charge density maps drawn along the bonding directions. The maximum entropy method(MEM)/Rietveld analysis was used for the first time to analyse the charge density in the chosen system. Charge density arrangement in the unit cell is correlated to the analysed photoluminescent(PL) properties. The spectral behaviour of the samples has been explained through charge ordering which are verified using experimental data obtained. The studies on these materials have shown that these nanophosphors will provide promising application for near-ultraviolet lightemitting diodes(n-UV-LEDs).展开更多
文摘Charge density distribution in ampicillin trihydrate was investigated experimentally. Results were compared with the quantum calculations using density functional theory. The charge derived properties including Mulliken atomic charges, dipole moment, and molecular electrostatic potential were calculated. The multipole analysis was done for the refinement of experimental population parameters. The structure factors obtained from multipole treat- ment were used for the construction of Fourier maps. Topological properties of the charge distribution were discussed and the characteristics of （3, -1） critical points were analyzed.
文摘Pure and Smdoped NdOnanophosphors were synthesized using modified Pechini method. The phase formation with symmetry of the sample is confirmed by the Rietveld refinement of the powder Xray diffraction(PXRD) data. The surface morphology and the crystallite size were examined using scanning electron microscopy(SEM) and transmission electron microscopy(TEM) and the results confirmed that the synthesized particles are in nanosize. The energy-dispersive X-ray(EDX) analysis was done to confirm the purity of the sample. The optical properties of the sample were studied using ultraviolet-visible range(UV-Vis) spectroscopic analysis and photoluminescence studies. The calculated band gap of the synthesized NdOwas found to be higher than that of bulk NdO. The photoluminescence(PL) of the prepared samples reveals that doping with Sm3+ ion has influenced the optical properties. Quantitative investigation on charge density distribution was done by analysing the 3-dimensional and 2-dimensional charge density maps drawn along the bonding directions. The maximum entropy method(MEM)/Rietveld analysis was used for the first time to analyse the charge density in the chosen system. Charge density arrangement in the unit cell is correlated to the analysed photoluminescent(PL) properties. The spectral behaviour of the samples has been explained through charge ordering which are verified using experimental data obtained. The studies on these materials have shown that these nanophosphors will provide promising application for near-ultraviolet lightemitting diodes(n-UV-LEDs).
