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:
-
- School of Pharmaceutical Science and Technology, Tianjin University, Tianjin 300072, P. R. China
- Institute of Organic Chemistry and Biochemistry v.v.i., The Czech Academy of Sciences, Flemingovo nám. 2, 16610 Prague 6, Czech Republic
- 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 (Print)
- Additional Journal Information:
- Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) 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 (Print)},
number = 18,
volume = 21,
place = {United Kingdom},
year = {2019},
month = {5}
}
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1039/C9CP00635D
https://doi.org/10.1039/C9CP00635D
Other availability
Cited by: 22 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Coal derived carbon nanomaterials – Recent advances in synthesis and applications
journal, September 2018
- Hoang, Van Chinh; Hassan, Mahbub; Gomes, Vincent G.
- Applied Materials Today, Vol. 12
Carbon dots—Emerging light emitters for bioimaging, cancer therapy and optoelectronics
journal, October 2014
- Hola, Katerina; Zhang, Yu; Wang, Yu
- Nano Today, Vol. 9, Issue 5
Excimers
journal, May 1969
- Förster, Th.
- Angewandte Chemie International Edition in English, Vol. 8, Issue 5
Pyrene-Based Materials for Organic Electronics
journal, November 2011
- Figueira-Duarte, Teresa M.; Müllen, Klaus
- Chemical Reviews, Vol. 111, Issue 11
Novel properties and applications of carbon nanodots
journal, January 2018
- Xiao, Lian; Sun, Handong
- Nanoscale Horizons, Vol. 3, Issue 6
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
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
Elektronenspektren gekoppelter Moleküle
journal, January 1962
- Förster, Th.
- Pure and Applied Chemistry, Vol. 4, Issue 1
Functional Supramolecular Polymers
journal, February 2012
- Aida, T.; Meijer, E. W.; Stupp, S. I.
- Science, Vol. 335, Issue 6070
N-electron valence state perturbation theory: a fast implementation of the strongly contracted variant
journal, December 2001
- Angeli, Celestino; Cimiraglia, Renzo; Malrieu, Jean-Paul
- Chemical Physics Letters, Vol. 350, Issue 3-4
Electronic structure calculations on workstation computers: The program system turbomole
journal, October 1989
- Ahlrichs, Reinhart; Bär, Michael; Häser, Marco
- Chemical Physics Letters, Vol. 162, Issue 3
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
Carbon dots: large-scale synthesis, sensing and bioimaging
journal, September 2016
- Zhang, Jia; Yu, Shu-Hong
- Materials Today, Vol. 19, Issue 7
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
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
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
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
Electroluminescence of carbon ‘quantum’ dots – From materials to devices
journal, October 2014
- Veca, L. Monica; Diac, Andreea; Mihalache, Iuliana
- Chemical Physics Letters, Vol. 613
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
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
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
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
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
Computational Evidence of Inversion of 1 L a and 1 L b -Derived Excited States in Naphthalene Excimer Formation from ab Initio Multireference Theory with Large Active Space: DMRG-CASPT2 Study
journal, April 2016
- Shirai, Soichi; Kurashige, Yuki; Yanai, Takeshi
- Journal of Chemical Theory and Computation, Vol. 12, Issue 5
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
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
Natural transition orbitals
journal, March 2003
- Martin, Richard L.
- The Journal of Chemical Physics, Vol. 118, Issue 11
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
High-yield synthesis of graphene quantum dots with strong green photoluminescence
journal, January 2014
- Gu, J.; Hu, M. J.; Guo, Q. Q.
- RSC Adv., Vol. 4, Issue 91
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
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
Graphitic Nitrogen Triggers Red Fluorescence in Carbon Dots
journal, October 2016
- Holá, Kateřina; Sudolská, Mária; Kalytchuk, Sergii
- ACS Nano, Vol. 11, Issue 12
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
Efficient resistance against solid-state quenching of carbon dots towards white light emitting diodes by physical embedding into silica
journal, January 2018
- Wang, Junli; Zhang, Feng; Wang, Yaling
- Carbon, Vol. 126
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
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
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
Excimers in organic electronics
journal, January 2018
- Vollbrecht, Joachim
- New Journal of Chemistry, Vol. 42, Issue 14
Current status and prospects on chemical structure driven photoluminescence behaviour of carbon dots
journal, December 2018
- Barman, Monoj Kumar; Patra, Amitava
- Journal of Photochemistry and Photobiology C: Photochemistry Reviews, Vol. 37
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
Controlling the Optical Properties of Inorganic Nanoparticles: Controlling the Optical Properties of Inorganic Nanoparticles
journal, April 2008
- Scholes, Gregory D.
- Advanced Functional Materials, Vol. 18, Issue 8
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
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
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
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
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
Photophysics of preassociated pyrenes in aqueous polymer solutions and in other organized media
journal, March 1993
- Winnik, Francoise M.
- Chemical Reviews, Vol. 93, Issue 2
Recent advance in red-emissive carbon dots and their photoluminescent mechanisms
journal, September 2018
- Gao, D.; Zhao, H.; Chen, X.
- Materials Today Chemistry, Vol. 9
Self-organization of supramolecular helical dendrimers into complex electronic materials
journal, September 2002
- Percec, V.; Glodde, M.; Bera, T. K.
- Nature, Vol. 419, Issue 6905
The photoluminescence mechanism in carbon dots (graphene quantum dots, carbon nanodots, and polymer dots): current state and future perspective
journal, February 2015
- Zhu, Shoujun; Song, Yubin; Zhao, Xiaohuan
- Nano Research, Vol. 8, Issue 2
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
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
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
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
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
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
Multireference Approaches for Excited States of Molecules
journal, April 2018
- Lischka, Hans; Nachtigallová, Dana; Aquino, Adélia J. A.
- Chemical Reviews, Vol. 118, Issue 15
Note on an Approximation Treatment for Many-Electron Systems
journal, October 1934
- Møller, Chr.; Plesset, M. S.
- Physical Review, Vol. 46, Issue 7
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
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
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
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
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
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