Molecular structure and properties of zirconiumdioxide under the external electric field

In order to study the influence of external electric field on ZrO2, molecular structure of ZrO2 ground state is optimized by density functional theory (B3P86) method with 6-311++ G* basis sets for O atom and aug-cc-pVTZ-PP for Zr atom. The effects of electric field ranging from 0 to 0.025 a. u. are investigated on bond length, total energy, charge distribution, dipole moment, HOMO (the highest occupied molecular orbital) energy level, LUMO (the lowest unoccupied molecular orbital) energy level and energy gap. The excitation energies, transition wavelengths and oscillator strengths under the same intense external electric fields are calculated by the time dependent density functional theory (TD-B3P86) method. The result shows that the bond length of Zr-2O and total energy increase with external field increasing, but the bond lengths of Zr-3O, LUMOs and energy gaps decrease, and HOMOs almost keep the same. The excitation energies decrease and the transition wavelengths of the six excited states are red shifted toward longer wavelength as the applied electric field increases. Therefore the spectral region of zirconiumdioxide molecule can be expanded in visible-infrared region by the use of external electric fields.