Metastable One-Electron Excited States of Charged Fullerenes

Abstract

We study the spontaneous emission processes for the quantum transitions between electron states of a charged C60 fullerene. Lifetimes for the transitions between the volume-localized electron levels and the surface-localized electron levels are evaluated and compared with the transitions between two surface-localized electron levels. We find the lifetimes by computing the transition dipole moments on the basis of the numeric calculations of the three-dimensional electron wave functions of a charged fullerene by making use of the density functional theory method implemented in the QuantumEspresso package. We show that the lifetime of a volume-localized level is of order of 1 μs for a transition energy of about 5 eV. This suggests to consider the possibility of using charged fullerenes for generating short-wavelength radiation, including coherent radiation in this range.

Theoretical Study of Electronic Structure of Charged Fullerenes

“…Recently, an experimental observation of superatom molecular orbitals (SAMO) has been reported [4][5][6] for neutral fullerenes. Such electronic states represent explicit examples of volumelocalized electron levels (VLEL), the existence of which was theoretically analyzed in [7] and subsequently in [8][9][10]. To the best of our knowledge, such quantum states with the maximum of the electron density localized primarily inside fullerene's icosahedron cage of carbon atoms have not been reported before.…”