Confinement and correlation effects in the Xe@C60 generalized oscillator strengths


  Miron Ya. Amusia [1, 2]  ,  Larissa V. Chernysheva [2]  ,  Valery K. Dolmatov [3]  
[1] Racah Institute of Physics, Hebrew University, Jerusalem, Israel
[2] Ioffe Physical-Technical Institute, St. Petersburg, Russia
[3] University of North Alabama, Florence, Alabama , USA

Nano-objects A@Cn, consisting of an atom A encapsulated inside the hollow inner space of a carbon cage Cn, known as endohedral fullerenes, or endohedral atoms, have attracted much attention of investigators. This is because of their importance to various basic and applied sciences and technologies. In this talk the impact of both confinement and electron correlation on generalized oscillator strengths (GOS’s) of endohedral atoms, A@C60, is theoretically studied choosing the Xe@C60 4d, 5s and 5p fast electron impact ionization as the case study. Calculations are performed in the transferred to the atom energy region beyond the 4d threshold, ω= 75–175 eV. The calculation methodology combines the plane wave Born approximation, Hartree-Fock approximation, and random phase approximation with exchange in the presence of the C60 confinement. The confinement is modeled by a spherical δ-function-like potential as well as by a square well potential to evaluate the effect of the finite thickness of the C60 cage on the Xe@C60 GOS’s. Dramatic distortion of the 4d, 5p and 5s GOS’s by the confinement is demonstrated, compared to the free atom. Considerable contributions of multipolar transitions beyond dipole transitions in the calculated GOS’s is revealed in some instances. The vitality of accounting for electron correlation in calculation of the Xe@C60 5s and 5p GOS’s is shown.