Semiclassical calculations of the cross section for electron-impact ionization of C60

H. Deutsch, K. Becker, J. Pittner, V. Bonacic-Koutecky, S. Matt, T. D. Märk

Research output: Contribution to journalArticle

Abstract

The semiclassical Deutsch-Märk (DM) formalism for the calculation of absolute cross sections for the single ionization of atoms has been extended to the calculation of the total single ionization cross section of the fullerene C60. The present calculation uses a Mulliken population analysis in which the outermost 120 C60 orbitals are represented as linear combinations of the atomic C(2s) and C(2p) orbitals and no contributions from the more tightly bound C(1s) electrons have been considered. Detailed comparisons are made with available experimental data. Calculated cross sections are considerably larger (and the cross section curve slightly different in shape) than the measured ones. This indicates that the DM formalism (along with other calculation schemes based on an additivity concept) cannot without appropriate corrections be applied to targets with a complex structure such as C60.

Original languageEnglish (US)
Pages (from-to)5175-5181
Number of pages7
JournalJournal of Physics B: Atomic, Molecular and Optical Physics
Volume29
Issue number21
DOIs
StatePublished - Nov 14 1996

Fingerprint

electron impact
ionization
cross sections
formalism
orbitals
ionization cross sections
fullerenes
curves
atoms
electrons

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physics and Astronomy(all)

Cite this

Semiclassical calculations of the cross section for electron-impact ionization of C60. / Deutsch, H.; Becker, K.; Pittner, J.; Bonacic-Koutecky, V.; Matt, S.; Märk, T. D.

In: Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 29, No. 21, 14.11.1996, p. 5175-5181.

Research output: Contribution to journalArticle

Deutsch, H. ; Becker, K. ; Pittner, J. ; Bonacic-Koutecky, V. ; Matt, S. ; Märk, T. D. / Semiclassical calculations of the cross section for electron-impact ionization of C60. In: Journal of Physics B: Atomic, Molecular and Optical Physics. 1996 ; Vol. 29, No. 21. pp. 5175-5181.
@article{0b71ac56b7b3402eb03bd61cc3e51c06,
title = "Semiclassical calculations of the cross section for electron-impact ionization of C60",
abstract = "The semiclassical Deutsch-M{\"a}rk (DM) formalism for the calculation of absolute cross sections for the single ionization of atoms has been extended to the calculation of the total single ionization cross section of the fullerene C60. The present calculation uses a Mulliken population analysis in which the outermost 120 C60 orbitals are represented as linear combinations of the atomic C(2s) and C(2p) orbitals and no contributions from the more tightly bound C(1s) electrons have been considered. Detailed comparisons are made with available experimental data. Calculated cross sections are considerably larger (and the cross section curve slightly different in shape) than the measured ones. This indicates that the DM formalism (along with other calculation schemes based on an additivity concept) cannot without appropriate corrections be applied to targets with a complex structure such as C60.",
author = "H. Deutsch and K. Becker and J. Pittner and V. Bonacic-Koutecky and S. Matt and M{\"a}rk, {T. D.}",
year = "1996",
month = "11",
day = "14",
doi = "10.1088/0953-4075/29/21/027",
language = "English (US)",
volume = "29",
pages = "5175--5181",
journal = "Journal of Physics B: Atomic, Molecular and Optical Physics",
issn = "0953-4075",
publisher = "IOP Publishing Ltd.",
number = "21",

}

TY - JOUR

T1 - Semiclassical calculations of the cross section for electron-impact ionization of C60

AU - Deutsch, H.

AU - Becker, K.

AU - Pittner, J.

AU - Bonacic-Koutecky, V.

AU - Matt, S.

AU - Märk, T. D.

PY - 1996/11/14

Y1 - 1996/11/14

N2 - The semiclassical Deutsch-Märk (DM) formalism for the calculation of absolute cross sections for the single ionization of atoms has been extended to the calculation of the total single ionization cross section of the fullerene C60. The present calculation uses a Mulliken population analysis in which the outermost 120 C60 orbitals are represented as linear combinations of the atomic C(2s) and C(2p) orbitals and no contributions from the more tightly bound C(1s) electrons have been considered. Detailed comparisons are made with available experimental data. Calculated cross sections are considerably larger (and the cross section curve slightly different in shape) than the measured ones. This indicates that the DM formalism (along with other calculation schemes based on an additivity concept) cannot without appropriate corrections be applied to targets with a complex structure such as C60.

AB - The semiclassical Deutsch-Märk (DM) formalism for the calculation of absolute cross sections for the single ionization of atoms has been extended to the calculation of the total single ionization cross section of the fullerene C60. The present calculation uses a Mulliken population analysis in which the outermost 120 C60 orbitals are represented as linear combinations of the atomic C(2s) and C(2p) orbitals and no contributions from the more tightly bound C(1s) electrons have been considered. Detailed comparisons are made with available experimental data. Calculated cross sections are considerably larger (and the cross section curve slightly different in shape) than the measured ones. This indicates that the DM formalism (along with other calculation schemes based on an additivity concept) cannot without appropriate corrections be applied to targets with a complex structure such as C60.

UR - http://www.scopus.com/inward/record.url?scp=0001323824&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001323824&partnerID=8YFLogxK

U2 - 10.1088/0953-4075/29/21/027

DO - 10.1088/0953-4075/29/21/027

M3 - Article

VL - 29

SP - 5175

EP - 5181

JO - Journal of Physics B: Atomic, Molecular and Optical Physics

JF - Journal of Physics B: Atomic, Molecular and Optical Physics

SN - 0953-4075

IS - 21

ER -