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.
Highlights
Fullerenes are sufficiently well studied experimentally and theoretically
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
In order to calculate numerically the energies of singleelectron states and to find the corresponding wave functions for the case of the charged fullerene, we use here the method based on the electron density functional theory (DFT) [8], which was implemented in the QuantumEspresso software package [9], which demonstrated good results in the earlier Journal of Nanomaterials
Summary
Fullerenes are sufficiently well studied experimentally and theoretically. A number of experimental studies demonstrate the existence of metastable cations C60+Z with charges Z up to +10 [4, 5]. The existence of volume-localized electron states for charged fullerenes was subsequently confirmed by means of the threedimensional numeric calculations with the help of the widely available QuantumEspresso software package for quantummechanical computations. It is worthwhile to note that it is well known (since the early theoretical and experimental studies of the mesoatom in the middle of the last century) about situations when a charged light particle can be localized inside a charged heavy nucleus. For heavy nuclei with a charge Z greater than 50, the radius of the Bohr orbit of the μ- meson is a0μ < me/mμZ a.u. smaller than the size of the nucleus
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