In this paper, possible structures of GasP5 cluster were optimized by using density functional method with generalized gradient correction （B3LYP）. The electronic structure of the isomers with lower energy was studied. The most stable structure obtained for GasP5 is a distorted pentaprism. The Ga-P bond formed in the cluster is strongly ionic. Based on NBO analysis, an average value of 0.59 electron transfers from Gallium to Phosphorus. The bond length 2.33-2.43 is around the value in bulk GaP. The HOMO-LUMO gap is about 2.2 eV. The dipole moment and polarizability are calculated, and the IR and Raman spectra are also presented.
The geometries, electronic structures, polarizabilities and hyperpolarizabilities, as well as the UV-Vis spectra of the two organic dye sensitizers containing bis-dimethylfluorenyl amino benzofuran were studied via density functional theory （DFT） and time-dependent DFT. The features of electronic absorption spectra were assigned on account of the agreement between the experiment and the calculations. The absorption bands in visible region are related to photoinduced electron transfer processes, and the dimethylfluorenyl amino benzo[b]furan groups are major chromophore that contributed to the sensitization of photo-to-current conversion. The role of vinylene group in geometry, electronic structure and spectra property is analyzed according to the comparative study of the dyes.
Energy levels of a donor impurity in the ZnO parabolic quantum well under the magnetic field are investigated using the variational method.The binding energy of the ground state,the energies of 2p±state and 1 s→2p±transition energies of a hydrogenic donor in the ZnO parabolic quantum well are numerically calculated as a function of the strength of magnetic field for different parabolic potential fields.The results show that the external magnetic field has an obvious influence on the binding energies and the 1 s→2p±transition energies of a hydrogenic donor.The Is to 2p±transition energy increases linearly with the strength of magnetic field,but the Is to 2p;transition energy decreases when the strength of magnetic field increases for the small field strength. Compared to the GaAs parabolic well,the donors are more tightly bound to the ZnO parabolic well and the influence of external magnetic field on the binding energy of a donor is much stronger in the ZnO parabolic well.
