中国物理B ›› 2005, Vol. 14 ›› Issue (10): 1974-1983.doi: 10.1088/1009-1963/14/10/010
刘海涛1, 李家明2
Liu Hai-Tao (刘海涛)a, Li Jia-Ming (李家明)bac
摘要: We present results of first-principle study for both neutral and anionic onion-like [As@Ni12@As20]. The ground-states 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.
中图分类号: (Spectroscopy and geometrical structure of clusters)