Photoabsorption spectrum of the Xe@C${}_{60}$ endohedral fullerene

Abstract

Photoabsorption spectrum of the Xe@C${}_{60}$ endohedral fullerene has been studied using the time-dependent-density-functional-theory (TDDFT), which represents the dynamical polarizability of an interacting electron system by an off-diagonal matrix element of the resolvent of the Liouvilliam superoperator and solves the problem with the Lanczos algorithm. The method has been tested with the photoabsorption cross sections of the free Xe atom and C${}_{60}$ fullerene. The result for the Xe@C${}_{60}$ confirms the three main peaks observed in the recent measurement in the energy region of the Xe 4$d$ giant resonance and demonstrates the underestimation of the photoionization cross section by the experiment. It is suggested to use the current theoretical result around 22 eV to calibrate the experimental data.

References in corpus (4)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Turbo charging time-dependent density-functional theory with Lanczos chains
• Giant resonances of endohedral atoms
• Photoionization of Xe 3d electrons in molecule Xe@C60: interplay of intra-doublet and confinement resonances

Cited by in corpus (4)

• Effects of exchange-correlation potentials on the density functional description of C_60 versus C_240 photoionization
• Quantum and classical features of the photoionization spectrum of C${}_{60}$
• Using surface plasmonics to turn on fullerene's dark excitons
• Effect of C${}_{60}$ giant resonance on the photoabsorption of encaged atoms