Quantum and classical phenomena in photoionization of carbon nanostructures

2nd International Conference on Mathematical Modeling in Physical Sciences 2013

物理学;数学

Verkhovtsev, A.V.^1,2,3 ; Korol, A.V.^1,4 ; Solov'Yov, A.V.^1,3

Frankfurt Institute for Advanced Studies, Ruth-Moufang-Str. 1, 60438 Frankfurt am Main, Germany^1

St. Petersburg State Polytechnic University, Politekhnicheskaya ul. 29, 195251 St.-Petersburg, Russia^2

A.F. Ioffe Physical-Technical Institute, Politekhnicheskaya ul. 26, 194021 St.-Petersburg, Russia^3

Department of Physics, St. Petersburg State Maritime Technical University, Leninskii prospekt 101, 198262 St.-Petersburg, Russia^4

关键词: Carbon Nanostructures;    Collective excitations;    Delocalized electron;    Electron excitations;    Nano-scale system;    Photoionization spectra;    Plasmon resonances;    Quantum chemical calculations;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/490/1/012159/pdf
DOI  :  10.1088/1742-6596/490/1/012159

来源: IOP

【 摘 要 】

We present the results of investigation of electron excitations in various carbon-based nanoscale systems in the process of photoionization. As a case study, we consider a number of highly symmetric fullerenes, namely C20, C60and C80, as well as aromatic hydrocarbons-benzene (C6H6) and coronene (C24H12). The calculations are performed within the ab initio TDDFT framework and model approach, based on the plasmon resonance approximation. Analysis of the results demonstrates that the main contribution to the photoionization spectra of nanoscale carbon systems is due to collective excitations of delocalized electrons, known as plasmons. Results of the model-based calculations are in close agreement with those of the more accurate quantum-chemical calculations and correspond also to the existing experimental data.