Photoionization, ground-state and excited-state structure of endohedral nitrogen: N@C_60
Abstract
The endohedral fullerene N@C_60 has recently attracted much attention as a unique nanoscale building-block for the qubits of the quantum copmuter [1]. Calculations [2] show that a strong atomic character of nitrogen is maintained upon endohedral doping of C_60. The aim of this contribution is to show that, however, final excited-state and photoionization properties of such confined nitrogen atom are subject to dramatic modifications compared to the free atom, owing to the presence of the C_60 confining shell. In the present work, the C_60 confinement is simulated by a phenomenological spherical-shell potential added to "spin-polarized" Hartree-Fock equations. Thus found energies and wavefunctions of the ground and final photoionization states are then plugged in "spin-polarized" random phase approximation with exchange (SP RPAE) equations [3] to calculate both angle-integrated and angle-resolved photoionization cross sections of confined nitrogen with account for both spatial entrapment and many-body effects. The obtained results are of obvious importance for forseen spectroscopic studies of N@C_60. [1] W. Harneit, Phys. Rev. A 65, 032322 (2001). [2] J. C. Greer, Chem. Phys. Lett. 326, 567 (2000). [3] M. Ya. Amusia, V. K. Dolmatov, and V. K. Inavov, Sov.Phys. JETP 58, 67 (1983).
- Publication:
-
APS Southeastern Section Meeting Abstracts
- Pub Date:
- November 2003
- Bibcode:
- 2003APS..SES.HC007D