First-principle study of geometries, electronic structures and vibrational spectra of neutral and anionic onion-like As@Ni12@As20

摘要

We present results of first-principle study for both neutral and anionic onion-like [As@Ni12@As20]. The groundstates of singly-charged and doubly-charged anions deviate from ideal Ih symmetrical geometry because of Jahn-Teller effect, whereas the triply-charged singlet and neutral quartet have similar stable geometries of Ih symmetry. The infrared and Raman spectra may provide a way to determine various charge states of this molecule with the same symmetry.Based on our systematical calculations, we suggest additional experimental measurements in order to determine the appropriate functional with great confidence, which should be important in the research for future quantum dot devices.