Coronene (C24H12) - excitons of #1048

CAM-B3LYP def2-TZVP 48 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B2u 0.000 3.538 eV
▸ S2 B3u 0.000 3.856 eV
▸ S3 Ag 0.000 4.686 eV
▸ S4 B1g 0.000 4.687 eV
▸ S5 B1g 0.000 4.697 eV
▸ S6 B2u 1.296 4.900 eV
▸ S7 B3u 1.296 4.900 eV
▸ S8 Ag 0.000 5.005 eV
▸ S9 Ag 0.000 5.151 eV
▸ S10 B1g 0.000 5.151 eV
▸ S11 B1g 0.000 5.206 eV
▸ S12 Ag 0.000 5.677 eV
▸ S13 B1g 0.000 5.678 eV
▸ S14 Ag 0.000 5.882 eV
▸ S15 Ag 0.000 6.052 eV
▸ S16 B1g 0.000 6.053 eV
▸ S17 B2u 0.000 6.068 eV
▸ S18 B3u 0.001 6.323 eV
▸ S19 B2u 0.001 6.324 eV
▸ S20 B3u 0.000 6.394 eV
▸ S21 Ag 0.000 6.609 eV
▸ S22 B1g 0.000 6.609 eV
▸ S23 B2g 0.000 6.760 eV
▸ S24 B3g 0.000 6.776 eV
▸ S25 B2g 0.000 6.804 eV
▸ S26 B3g 0.000 6.804 eV
▸ S27 B1g 0.000 6.806 eV
▸ S28 Ag 0.000 6.806 eV
▸ S29 B3u 0.791 6.910 eV
▸ S30 B2u 0.788 6.910 eV
▸ S31 B2u 0.534 7.046 eV
▸ S32 Au 0.000 7.046 eV
▸ S33 B3u 0.538 7.046 eV
▸ S34 B1u 0.000 7.046 eV
▸ S35 B3g 0.000 7.118 eV
▸ S36 B2u 0.636 7.172 eV
▸ S37 B3u 0.634 7.172 eV
▸ S38 B2g 0.000 7.274 eV
▸ S39 B3g 0.000 7.274 eV
▸ S40 B2g 0.000 7.449 eV
▸ S41 B3u 0.684 7.473 eV
▸ S42 B2u 0.687 7.473 eV
▸ S43 B1u 0.004 7.504 eV
▸ S44 Au 0.000 7.571 eV
▸ S45 B1u 0.000 7.571 eV
▸ S46 B1u 0.012 7.622 eV
▸ S47 B3u 0.893 7.683 eV
▸ S48 B2u 0.896 7.683 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -25072.55

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-20 13:58:48

Legacy ID None

System

Full Name Coronene

Short Name coronene

Formula C24H12

Mass 300.4 u

Point Group D6h

Orientation xy

Further Reading

Further Reading Coronene

  1. Different views on the electronic structure of nanoscale graphene - Planar molecule versus quantum dot

    M. Wießner, N. Rodriguez-Lastra, J. Ziroff, F. Forster, P. Puschnig, L. Dössel, K. Müllen, A. Schöll, and F. Reinert

    New J. Phys. 14, 113008 (2012)

    doi.org/10.1088/1367-2630/14/11/113008

  2. Simulation of angle-resolved photoemission spectra by approximating the final state by a plane wave: from graphene to polycyclic aromatic hydrocarbon molecules

    P. Puschnig and D. Lüftner

    J. Elec. Spec. Rel. Phen. 200, 193 (2015)

    doi.org/10.1016/j.elspec.2015.06.003

  3. Electron-vibration coupling in molecular materials: Assignment of vibronic modes from photoelectron momentum mapping

    M. Graus, M. Grimm, C. Metzger, M. Dauth, C. Tusche, J. Kirschner, S. Kümmel, A. Schöll, and F. Reinert

    Phys. Rev. Lett. 116, 147601 (2016)

    doi.org/10.1103/physrevlett.116.147601

  4. Influence of Film and Substrate Structure on Photoelectron Momentum Maps of Coronene Thin Films on Ag(111)

    C. Udhardt, F. Otto, C. Kern, D. Lüftner, T. Hümpfner, T. Kirchhübel, F. Sojka, M. Meißner, B. Schröter, R. Forker, P. Puschnig, and T. Fritz

    J. Phys. Chem. C 121, 12285 (2017)

    doi.org/10.1021/acs.jpcc.7b03500

  5. Photoelectron Angular Distribution Induced by Weak Intermolecular Interaction in Highly-Ordered Aromatic Molecules

    H. Yamane and N. Kosugi

    The Journal of Physical Chemistry C (2018)

    doi.org/10.1021/acs.jpcc.8b08346

  6. π-Like Band Structure Observed for Coronene Monolayers Deposited on Ag(111)

    C. Udhardt, F. Otto, T. Huempfner, B. Schröter, R. Forker, and T. Fritz

    Journal of Electron Spectroscopy and Related Phenomena (2018)

    doi.org/10.1016/j.elspec.2018.05.010

  7. Efficient orbital imaging based on ultrafast momentum microscopy and sparsity-driven phase retrieval

    M. Jansen, M. Keunecke, M. Düvel, C. Möller, D. Schmitt, W. Bennecke, J. Kappert, D. Steil, D. R. Luke, S. Steil, and S. Mathias

    New Journal of Physics 22, 063012 (2020)

    doi.org/10.1088/1367-2630/ab8aae

  8. Resonant Photoemission Spectroscopy of Highly-Oriented-Coronene Monolayer using Photoelectron Momentum Microscope

    Y. Hasegawa, F. Matsui, and S. Kera

    e-Journal of Surface Science and Nanotechnology 20, 174 (2022)

    doi.org/10.1380/ejssnt.2022-031

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere

Composition

Hole Position

ID XC Functional Basis Set Code Charge Spin Casida Legacy
30 B3LYP 6-31G* NWChem 0.0 0.0 23
178 6-31G* NWChem -1.0 0.5 177
465 6-31G* NWChem 0.0 0.0 476
767 cc-pVTZ NWChem 0.0 0.0
987 cc-pVTZ Orca 0.0 0.0
1048 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
112 HSE06 6-31G* NWChem 0.0 0.0 110
149 OT-RSH 6-31G* NWChem 0.0 0.0 147
71 PBE 6-31G* NWChem 0.0 0.0 68
466 6-31G* NWChem 0.0 0.0 477
602 PBE0 6-31G* NWChem 0.0 0.0 615

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM