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Title: Excited states and excitonic interactions in prototypic polycyclic aromatic hydrocarbon dimers as models for graphitic interactions in carbon dots

Abstract

The HOMO–LUMO transition in a stacked circum-1-coronene dimer as a model for excimer interactions in carbon dots.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]; ORCiD logo [3]; ORCiD logo [1]
  1. School of Pharmaceutical Science and Technology, Tianjin University, Tianjin 300072, P. R. China
  2. Institute of Organic Chemistry and Biochemistry v.v.i., The Czech Academy of Sciences, Flemingovo nám. 2, 16610 Prague 6, Czech Republic
  3. Departamento de Química, Instituto Tecnológico de Aeronáutica, São José dos Campos 12228-900, Brazil
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1499828
Grant/Contract Number:  
AC52-06NA25396; AC04-94AL85000
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Volume: 21 Journal Issue: 18; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Shi, Baimei, Nachtigallová, Dana, Aquino, Adélia J. A., Machado, Francisco B. C., and Lischka, Hans. Excited states and excitonic interactions in prototypic polycyclic aromatic hydrocarbon dimers as models for graphitic interactions in carbon dots. United Kingdom: N. p., 2019. Web. doi:10.1039/C9CP00635D.
Shi, Baimei, Nachtigallová, Dana, Aquino, Adélia J. A., Machado, Francisco B. C., & Lischka, Hans. Excited states and excitonic interactions in prototypic polycyclic aromatic hydrocarbon dimers as models for graphitic interactions in carbon dots. United Kingdom. https://doi.org/10.1039/C9CP00635D
Shi, Baimei, Nachtigallová, Dana, Aquino, Adélia J. A., Machado, Francisco B. C., and Lischka, Hans. Wed . "Excited states and excitonic interactions in prototypic polycyclic aromatic hydrocarbon dimers as models for graphitic interactions in carbon dots". United Kingdom. https://doi.org/10.1039/C9CP00635D.
@article{osti_1499828,
title = {Excited states and excitonic interactions in prototypic polycyclic aromatic hydrocarbon dimers as models for graphitic interactions in carbon dots},
author = {Shi, Baimei and Nachtigallová, Dana and Aquino, Adélia J. A. and Machado, Francisco B. C. and Lischka, Hans},
abstractNote = {The HOMO–LUMO transition in a stacked circum-1-coronene dimer as a model for excimer interactions in carbon dots.},
doi = {10.1039/C9CP00635D},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 18,
volume = 21,
place = {United Kingdom},
year = {Wed May 08 00:00:00 EDT 2019},
month = {Wed May 08 00:00:00 EDT 2019}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1039/C9CP00635D

Citation Metrics:
Cited by: 25 works
Citation information provided by
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Works referenced in this record:

Coal derived carbon nanomaterials – Recent advances in synthesis and applications
journal, September 2018


Carbon dots—Emerging light emitters for bioimaging, cancer therapy and optoelectronics
journal, October 2014


Excimers
journal, May 1969

  • Förster, Th.
  • Angewandte Chemie International Edition in English, Vol. 8, Issue 5
  • DOI: 10.1002/anie.196903331

Pyrene-Based Materials for Organic Electronics
journal, November 2011

  • Figueira-Duarte, Teresa M.; Müllen, Klaus
  • Chemical Reviews, Vol. 111, Issue 11
  • DOI: 10.1021/cr100428a

Novel properties and applications of carbon nanodots
journal, January 2018


Dynamics of benzene excimer formation from the parallel-displaced dimer
journal, January 2019

  • Cardozo, Thiago Messias; Galliez, Andre Pessoa; Borges, Itamar
  • Physical Chemistry Chemical Physics, Vol. 21, Issue 26
  • DOI: 10.1039/C8CP06354K

Physical origins of interactions in dimers of polycyclic aromatic hydrocarbons
journal, January 2008

  • Podeszwa, Rafał; Szalewicz, Krzysztof
  • Physical Chemistry Chemical Physics, Vol. 10, Issue 19
  • DOI: 10.1039/b719725j

Elektronenspektren gekoppelter Moleküle
journal, January 1962


Functional Supramolecular Polymers
journal, February 2012


N-electron valence state perturbation theory: a fast implementation of the strongly contracted variant
journal, December 2001


Electronic structure calculations on workstation computers: The program system turbomole
journal, October 1989


Synthesis of Large, Stable Colloidal Graphene Quantum Dots with Tunable Size
journal, May 2010

  • Yan, Xin; Cui, Xiao; Li, Liang-shi
  • Journal of the American Chemical Society, Vol. 132, Issue 17
  • DOI: 10.1021/ja1009376

Carbon dots: large-scale synthesis, sensing and bioimaging
journal, September 2016


Graphitic Nitrogen Doping in Carbon Dots Causes Red-Shifted Absorption
journal, January 2016

  • Sarkar, Sunandan; Sudolská, Mária; Dubecký, Matúš
  • The Journal of Physical Chemistry C, Vol. 120, Issue 2
  • DOI: 10.1021/acs.jpcc.5b10186

A combination of Kohn–Sham density functional theory and multi-reference configuration interaction methods
journal, October 1999

  • Grimme, Stefan; Waletzke, Mirko
  • The Journal of Chemical Physics, Vol. 111, Issue 13
  • DOI: 10.1063/1.479866

A new mixing of Hartree–Fock and local density‐functional theories
journal, January 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 2
  • DOI: 10.1063/1.464304

New tools for the systematic analysis and visualization of electronic excitations. II. Applications
journal, July 2014

  • Plasser, Felix; Bäppler, Stefanie A.; Wormit, Michael
  • The Journal of Chemical Physics, Vol. 141, Issue 2
  • DOI: 10.1063/1.4885820

Electroluminescence of carbon ‘quantum’ dots – From materials to devices
journal, October 2014


Probing Energy and Electron Transfer Mechanisms in Fluorescence Quenching of Biomass Carbon Quantum Dots
journal, June 2016

  • Liang, Zicheng; Kang, Mijeong; Payne, Gregory F.
  • ACS Applied Materials & Interfaces, Vol. 8, Issue 27
  • DOI: 10.1021/acsami.6b04826

Fully optimized contracted Gaussian basis sets for atoms Li to Kr
journal, August 1992

  • Schäfer, Ansgar; Horn, Hans; Ahlrichs, Reinhart
  • The Journal of Chemical Physics, Vol. 97, Issue 4
  • DOI: 10.1063/1.463096

CC2 excitation energy calculations on large molecules using the resolution of the identity approximation
journal, January 2000

  • Hättig, Christof; Weigend, Florian
  • The Journal of Chemical Physics, Vol. 113, Issue 13
  • DOI: 10.1063/1.1290013

A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
journal, July 2004

  • Yanai, Takeshi; Tew, David P.; Handy, Nicholas C.
  • Chemical Physics Letters, Vol. 393, Issue 1-3, p. 51-57
  • DOI: 10.1016/j.cplett.2004.06.011

π–π stacking between polyaromatic hydrocarbon sheets beyond dispersion interactions
journal, January 2016

  • Silva, Nadeesha J.; Machado, Francisco B. C.; Lischka, Hans
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 32
  • DOI: 10.1039/C6CP03749F

Energy of Excimer Luminescence. I. A Reconsideration of Excimer Processes
journal, November 1964

  • Azumi, Tohru; McGlynn, S. P.
  • The Journal of Chemical Physics, Vol. 41, Issue 10
  • DOI: 10.1063/1.1725686

On the performance of DFT/MRCI Hamiltonians for electronic excitations in transition metal complexes: The role of the damping function
journal, October 2018

  • Heil, Adrian; Kleinschmidt, Martin; Marian, Christel M.
  • The Journal of Chemical Physics, Vol. 149, Issue 16
  • DOI: 10.1063/1.5050476

Natural transition orbitals
journal, March 2003

  • Martin, Richard L.
  • The Journal of Chemical Physics, Vol. 118, Issue 11
  • DOI: 10.1063/1.1558471

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
journal, January 2005

  • Weigend, Florian; Ahlrichs, Reinhart
  • Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305
  • DOI: 10.1039/b508541a

High-yield synthesis of graphene quantum dots with strong green photoluminescence
journal, January 2014


Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

Effect of Imide Functionalization on the Electronic, Optical, and Charge Transport Properties of Coronene: A Theoretical Study
journal, January 2013

  • Sanyal, Somananda; Manna, Arun K.; Pati, Swapan K.
  • The Journal of Physical Chemistry C, Vol. 117, Issue 2
  • DOI: 10.1021/jp310362c

Graphitic Nitrogen Triggers Red Fluorescence in Carbon Dots
journal, October 2016


BN-decorated graphene nanoflakes with tunable opto-electronic and charge transport properties
journal, January 2014

  • Sanyal, Somananda; Manna, Arun K.; Pati, Swapan K.
  • J. Mater. Chem. C, Vol. 2, Issue 16
  • DOI: 10.1039/C3TC32486A

Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory: Assessing the PW91 model
journal, March 2001

  • Tsuzuki, Seiji; Lüthi, Hans P.
  • The Journal of Chemical Physics, Vol. 114, Issue 9
  • DOI: 10.1063/1.1344891

Resolving the Multiple Emission Centers in Carbon Dots: From Fluorophore Molecular States to Aromatic Domain States and Carbon-Core States
journal, July 2018

  • Shamsipur, Mojtaba; Barati, Ali; Taherpour, Avat Arman
  • The Journal of Physical Chemistry Letters, Vol. 9, Issue 15
  • DOI: 10.1021/acs.jpclett.8b02043

Excited states of pyrene excimer observed by photodissociation spectroscopy in a supersonic jet
journal, January 2010

  • Numata, Yasushi; Nirasawa, Takashi; Suzuka, Isamu
  • Journal of Photochemistry and Photobiology A: Chemistry, Vol. 209, Issue 1
  • DOI: 10.1016/j.jphotochem.2009.10.004

Excimers in organic electronics
journal, January 2018


Current status and prospects on chemical structure driven photoluminescence behaviour of carbon dots
journal, December 2018


Analytic gradients for excited states in the coupled-cluster model CC2 employing the resolution-of-the-identity approximation
journal, September 2003

  • Köhn, Andreas; Hättig, Christof
  • The Journal of Chemical Physics, Vol. 119, Issue 10
  • DOI: 10.1063/1.1597635

Naphthalene dimer: Electronic states, excimers, and triplet decay
journal, November 2000

  • East, Allan L. L.; Lim, Edward C.
  • The Journal of Chemical Physics, Vol. 113, Issue 20
  • DOI: 10.1063/1.1319345

The electronic structure of pyracene: a spectroscopic and computational study
journal, January 2013

  • Auerswald, Johannes; Engels, Bernd; Fischer, Ingo
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 21
  • DOI: 10.1039/c3cp44271c

Solution-processed small-molecule solar cells with 6.7% efficiency
journal, November 2011

  • Sun, Yanming; Welch, Gregory C.; Leong, Wei Lin
  • Nature Materials, Vol. 11, Issue 1, p. 44-48
  • DOI: 10.1038/nmat3160

Nature of Absorption Bands in Oxygen-Functionalized Graphitic Carbon Dots
journal, May 2015

  • Sudolská, Mária; Dubecký, Matúš; Sarkar, Sunandan
  • The Journal of Physical Chemistry C, Vol. 119, Issue 23
  • DOI: 10.1021/acs.jpcc.5b04080

The Nature of Excimer Formation in Crystalline Pyrene Nanoparticles
journal, August 2018

  • Pensack, Ryan D.; Ashmore, Rachel J.; Paoletta, Angela L.
  • The Journal of Physical Chemistry C, Vol. 122, Issue 36
  • DOI: 10.1021/acs.jpcc.8b03963

Photophysics of preassociated pyrenes in aqueous polymer solutions and in other organized media
journal, March 1993


Recent advance in red-emissive carbon dots and their photoluminescent mechanisms
journal, September 2018


Self-organization of supramolecular helical dendrimers into complex electronic materials
journal, September 2002


Charge-Transfer Excited States in a π-Stacked Adenine Dimer, As Predicted Using Long-Range-Corrected Time-Dependent Density Functional Theory
journal, May 2008

  • Lange, Adrian W.; Rohrdanz, Mary A.; Herbert, John M.
  • The Journal of Physical Chemistry B, Vol. 112, Issue 20
  • DOI: 10.1021/jp802058k

n -electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants
journal, November 2002

  • Angeli, Celestino; Cimiraglia, Renzo; Malrieu, Jean-Paul
  • The Journal of Chemical Physics, Vol. 117, Issue 20
  • DOI: 10.1063/1.1515317

Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
journal, August 2003

  • Dreuw, Andreas; Weisman, Jennifer L.; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 119, Issue 6
  • DOI: 10.1063/1.1590951

Beyond the random-phase approximation: A new approximation scheme for the polarization propagator
journal, November 1982


Aromatic Excimers: Ab Initio and TD-DFT Study
journal, November 2012

  • Kołaski, Maciej; Arunkumar, C. R.; Kim, Kwang S.
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 1
  • DOI: 10.1021/ct300350m

Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
journal, April 1994

  • Schäfer, Ansgar; Huber, Christian; Ahlrichs, Reinhart
  • The Journal of Chemical Physics, Vol. 100, Issue 8
  • DOI: 10.1063/1.467146

The mechanism of excimer formation: an experimental and theoretical study on the pyrene dimer
journal, January 2017

  • Hoche, Joscha; Schmitt, Hans-Christian; Humeniuk, Alexander
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 36
  • DOI: 10.1039/C7CP03990E

Multireference Approaches for Excited States of Molecules
journal, April 2018


Note on an Approximation Treatment for Many-Electron Systems
journal, October 1934


An efficient polarization propagator approach to valence electron excitation spectra
journal, June 1995

  • Trofimov, A. B.; Schirmer, J.
  • Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 28, Issue 12
  • DOI: 10.1088/0953-4075/28/12/003

The Triplet Excimer of Naphthalene: A Model System for Triplet−Triplet Interactions and Its Spectral Properties
journal, April 2011

  • Pabst, Mathias; Lunkenheimer, Bernd; Köhn, Andreas
  • The Journal of Physical Chemistry C, Vol. 115, Issue 16
  • DOI: 10.1021/jp200818q

Scaled opposite-spin second order Møller–Plesset correlation energy: An economical electronic structure method
journal, November 2004

  • Jung, Yousung; Lochan, Rohini C.; Dutoi, Anthony D.
  • The Journal of Chemical Physics, Vol. 121, Issue 20
  • DOI: 10.1063/1.1809602

Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations
journal, July 2012

  • Plasser, Felix; Lischka, Hans
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 8
  • DOI: 10.1021/ct300307c

Ab Initio Studies of Aromatic Excimers Using Multiconfiguration Quasi-Degenerate Perturbation Theory
journal, July 2011

  • Shirai, Soichi; Iwata, Suehiro; Tani, Takao
  • The Journal of Physical Chemistry A, Vol. 115, Issue 26
  • DOI: 10.1021/jp201130k

Redesign of the DFT/MRCI Hamiltonian
journal, January 2016

  • Lyskov, Igor; Kleinschmidt, Martin; Marian, Christel M.
  • The Journal of Chemical Physics, Vol. 144, Issue 3
  • DOI: 10.1063/1.4940036