Photoionization of multishell fullerenes studied by ab initio and model approaches

Abstract

Photoionization of two buckyonions, C${}_{60}$@C${}_{240}$ and C${}_{20}$@C${}_{60}$, is investigated by means of time-dependent density-functional theory (TDDFT). The TDDFT-based photoabsorption spectrum of C${}_{60}$@C${}_{240}$, calculated in a broad photon energy range, resembles the sum of spectra of the two isolated fullerenes, thus illustrating the absence of strong plasmonic coupling between the fullerenes which was proposed earlier. The calculated spectrum of the smaller buckyonion, C${}_{20}$@C${}_{60}$, differs significantly from the sum of the cross sections of the individual fullerenes because of strong geometrical distortion of the system. The contribution of collective electron excitations arising in individual fullerenes is evaluated by means of plasmon resonance approximation (PRA). An extension of the PRA formalism is presented, which allows for the study of collective electron excitations in multishell fullerenes under photon impact. An advanced analysis of photoionization of buckyonions, performed using modern computational and analytical approaches, provides valuable information on the response of complex molecular systems to the external electromagnetic field.

contribution to the Topical Issue "Atomic Cluster Collisions (7th International Symposium)" of the European Physical Journal D

References in corpus (6)

• Turbo charging time-dependent density-functional theory with Lanczos chains
• Revealing the Mechanism of Low-Energy Electron Yield Enhancement from Sensitizing Nanoparticles
• Electrons as probes of dynamics in molecules and clusters : a contribution from Time Dependent Density Functional Theory
• Dynamical Screening of Atom Confined by Finite-Width Fullerene
• Disentangling multipole contributions to collective excitations in fullerenes
• Comparative analysis of the secondary electron yield from carbon nanoparticles and pure water medium

Cited by in corpus (4)

• Effects of exchange-correlation potentials on the density functional description of C_60 versus C_240 photoionization
• Study of hydrogen confined in onion shells
• Plasmon-polariton modes in fullerenes
• Plasmonic breathing modes in ${\mathrm{C}}_{60}$ molecules -- A quantum hydrodynamic approach