Local density functional study of the structural and electronic properties of C60 and XC60 (X=K, Rb, Cs)

L. Ye, Arthur J Freeman, B. Delley

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

Results of first principles local density total energy and atomic force calculations carried out for free C60 and XC60 (X=K, Rb, Cs) molecular clusters are reported. The optimization of the geometry results in the bond lengths between adjacent carbon atoms being 1.387 and 1.445 Å, which are in very good agreement with the latest X-ray diffraction values. Energy levels, charge distributions, and wavefunction characteristics are obtained and discussed. The results for C60 are in very good agreement with recently measured photoemission energy distribution curves (EDC) for the valence band states. The highest occupied molecular orbitals (HOMO) are found to be fully occupied Hu states and are 1.7 eV below the lowest unoccupied molecular orbitals (LUMO) which are of T1u symmetry. Similar results obtained for the XC60 clusters show that rigid-band-like behavior is found in the electronic structures after putting an alkali atom at the center of a C60 ball. In each case, the alkali atom is almost fully ionized with the transferred electron distributed over the surface shell of C60; the center region of the ball has very low charge density.

Original languageEnglish
Pages (from-to)415-419
Number of pages5
JournalChemical Physics
Volume160
Issue number3
DOIs
Publication statusPublished - Mar 15 1992

Fingerprint

Electronic properties
Structural properties
Alkalies
Molecular orbitals
Atoms
balls
alkalies
molecular orbitals
electronics
atoms
molecular clusters
Charge distribution
Bond length
Photoemission
Wave functions
Valence bands
Charge density
charge distribution
Electron energy levels
Electronic structure

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Local density functional study of the structural and electronic properties of C60 and XC60 (X=K, Rb, Cs). / Ye, L.; Freeman, Arthur J; Delley, B.

In: Chemical Physics, Vol. 160, No. 3, 15.03.1992, p. 415-419.

Research output: Contribution to journalArticle

@article{3b926d46b32e488abf385f49a2affb86,
title = "Local density functional study of the structural and electronic properties of C60 and XC60 (X=K, Rb, Cs)",
abstract = "Results of first principles local density total energy and atomic force calculations carried out for free C60 and XC60 (X=K, Rb, Cs) molecular clusters are reported. The optimization of the geometry results in the bond lengths between adjacent carbon atoms being 1.387 and 1.445 {\AA}, which are in very good agreement with the latest X-ray diffraction values. Energy levels, charge distributions, and wavefunction characteristics are obtained and discussed. The results for C60 are in very good agreement with recently measured photoemission energy distribution curves (EDC) for the valence band states. The highest occupied molecular orbitals (HOMO) are found to be fully occupied Hu states and are 1.7 eV below the lowest unoccupied molecular orbitals (LUMO) which are of T1u symmetry. Similar results obtained for the XC60 clusters show that rigid-band-like behavior is found in the electronic structures after putting an alkali atom at the center of a C60 ball. In each case, the alkali atom is almost fully ionized with the transferred electron distributed over the surface shell of C60; the center region of the ball has very low charge density.",
author = "L. Ye and Freeman, {Arthur J} and B. Delley",
year = "1992",
month = "3",
day = "15",
doi = "10.1016/0301-0104(92)80008-J",
language = "English",
volume = "160",
pages = "415--419",
journal = "Chemical Physics",
issn = "0301-0104",
publisher = "Elsevier",
number = "3",

}

TY - JOUR

T1 - Local density functional study of the structural and electronic properties of C60 and XC60 (X=K, Rb, Cs)

AU - Ye, L.

AU - Freeman, Arthur J

AU - Delley, B.

PY - 1992/3/15

Y1 - 1992/3/15

N2 - Results of first principles local density total energy and atomic force calculations carried out for free C60 and XC60 (X=K, Rb, Cs) molecular clusters are reported. The optimization of the geometry results in the bond lengths between adjacent carbon atoms being 1.387 and 1.445 Å, which are in very good agreement with the latest X-ray diffraction values. Energy levels, charge distributions, and wavefunction characteristics are obtained and discussed. The results for C60 are in very good agreement with recently measured photoemission energy distribution curves (EDC) for the valence band states. The highest occupied molecular orbitals (HOMO) are found to be fully occupied Hu states and are 1.7 eV below the lowest unoccupied molecular orbitals (LUMO) which are of T1u symmetry. Similar results obtained for the XC60 clusters show that rigid-band-like behavior is found in the electronic structures after putting an alkali atom at the center of a C60 ball. In each case, the alkali atom is almost fully ionized with the transferred electron distributed over the surface shell of C60; the center region of the ball has very low charge density.

AB - Results of first principles local density total energy and atomic force calculations carried out for free C60 and XC60 (X=K, Rb, Cs) molecular clusters are reported. The optimization of the geometry results in the bond lengths between adjacent carbon atoms being 1.387 and 1.445 Å, which are in very good agreement with the latest X-ray diffraction values. Energy levels, charge distributions, and wavefunction characteristics are obtained and discussed. The results for C60 are in very good agreement with recently measured photoemission energy distribution curves (EDC) for the valence band states. The highest occupied molecular orbitals (HOMO) are found to be fully occupied Hu states and are 1.7 eV below the lowest unoccupied molecular orbitals (LUMO) which are of T1u symmetry. Similar results obtained for the XC60 clusters show that rigid-band-like behavior is found in the electronic structures after putting an alkali atom at the center of a C60 ball. In each case, the alkali atom is almost fully ionized with the transferred electron distributed over the surface shell of C60; the center region of the ball has very low charge density.

UR - http://www.scopus.com/inward/record.url?scp=0042593487&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0042593487&partnerID=8YFLogxK

U2 - 10.1016/0301-0104(92)80008-J

DO - 10.1016/0301-0104(92)80008-J

M3 - Article

AN - SCOPUS:0042593487

VL - 160

SP - 415

EP - 419

JO - Chemical Physics

JF - Chemical Physics

SN - 0301-0104

IS - 3

ER -