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Title: Superintermolecular orbitals in the C 60 -pentacene complex

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Publication Date:
Sponsoring Org.:
OSTI Identifier:
Grant/Contract Number:  
FG02-06ER46304; AC02-05CH11231
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review A
Additional Journal Information:
Journal Name: Physical Review A Journal Volume: 94 Journal Issue: 6; Journal ID: ISSN 2469-9926
American Physical Society
Country of Publication:
United States

Citation Formats

Zhang, G. P., Gardner, A., Latta, T., Drake, K., and Bai, Y. H. Superintermolecular orbitals in the C 60 -pentacene complex. United States: N. p., 2016. Web. doi:10.1103/PhysRevA.94.062501.
Zhang, G. P., Gardner, A., Latta, T., Drake, K., & Bai, Y. H. Superintermolecular orbitals in the C 60 -pentacene complex. United States. doi:10.1103/PhysRevA.94.062501.
Zhang, G. P., Gardner, A., Latta, T., Drake, K., and Bai, Y. H. Fri . "Superintermolecular orbitals in the C 60 -pentacene complex". United States. doi:10.1103/PhysRevA.94.062501.
title = {Superintermolecular orbitals in the C 60 -pentacene complex},
author = {Zhang, G. P. and Gardner, A. and Latta, T. and Drake, K. and Bai, Y. H.},
abstractNote = {},
doi = {10.1103/PhysRevA.94.062501},
journal = {Physical Review A},
number = 6,
volume = 94,
place = {United States},
year = {2016},
month = {12}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevA.94.062501

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Works referenced in this record:

Ultrafast Long-Range Charge Separation in Organic Semiconductor Photovoltaic Diodes
journal, December 2013

Exciton-Dissociation and Charge-Recombination Processes in Pentacene/C 60 Solar Cells: Theoretical Insight into the Impact of Interface Geometry
journal, November 2009

  • Yi, Yuanping; Coropceanu, Veaceslav; Brédas, Jean-Luc
  • Journal of the American Chemical Society, Vol. 131, Issue 43
  • DOI: 10.1021/ja905975w

Charge Separation Pathways in a Highly Efficient Polymer: Fullerene Solar Cell Material
journal, January 2014

  • Paraecattil, Arun Aby; Banerji, Natalie
  • Journal of the American Chemical Society, Vol. 136, Issue 4
  • DOI: 10.1021/ja410340g

Charge Separation and Recombination at Polymer–Fullerene Heterojunctions: Delocalization and Hybridization Effects
journal, January 2016

  • D’Avino, Gabriele; Muccioli, Luca; Olivier, Yoann
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 3
  • DOI: 10.1021/acs.jpclett.5b02680

The role of spin in the kinetic control of recombination in organic photovoltaics
journal, August 2013

  • Rao, Akshay; Chow, Philip C. Y.; Gélinas, Simon
  • Nature, Vol. 500, Issue 7463
  • DOI: 10.1038/nature12339

Angular-resolved Photoelectron Spectroscopy of Superatom Orbitals of Fullerenes
journal, April 2012

The Role of Driving Energy and Delocalized States for Charge Separation in Organic Semiconductors
journal, February 2012

Distance Distributions of Photogenerated Charge Pairs in Organic Photovoltaic Cells
journal, August 2014

  • Barker, Alex J.; Chen, Kai; Hodgkiss, Justin M.
  • Journal of the American Chemical Society, Vol. 136, Issue 34
  • DOI: 10.1021/ja505380j

Impact of Electron Delocalization on the Nature of the Charge-Transfer States in Model Pentacene/C 60 Interfaces: A Density Functional Theory Study
journal, November 2014

  • Yang, Bing; Yi, Yuanping; Zhang, Cai-Rong
  • The Journal of Physical Chemistry C, Vol. 118, Issue 48
  • DOI: 10.1021/jp5074076

Relaxation process of charge transfer in C 60
journal, October 1994

Time-dependent density-functional theory in massively parallel computer architectures: the octopus project
journal, May 2012

  • Andrade, Xavier; Alberdi-Rodriguez, Joseba; Strubbe, David A.
  • Journal of Physics: Condensed Matter, Vol. 24, Issue 23
  • DOI: 10.1088/0953-8984/24/23/233202

External Quantum Efficiency Above 100% in a Singlet-Exciton-Fission-Based Organic Photovoltaic Cell
journal, April 2013

Distance Dependence of Exciton Dissociation at a Phthalocyanine–C 60 Interface
journal, November 2013

  • Dutton, G. J.; Robey, S. W.
  • The Journal of Physical Chemistry C, Vol. 117, Issue 48
  • DOI: 10.1021/jp4104917

Strong Quantum Coupling in the Vibrational Signatures of a Symmetric Ionic Hydrogen Bond: The Case of (CH 3 OH) 2 H +
journal, November 2015

Singlet fission in pentacene through multi-exciton quantum states
journal, June 2010

  • Zimmerman, Paul M.; Zhang, Zhiyong; Musgrave, Charles B.
  • Nature Chemistry, Vol. 2, Issue 8
  • DOI: 10.1038/nchem.694

Polarization Energies at Organic–Organic Interfaces: Impact on the Charge Separation Barrier at Donor–Acceptor Interfaces in Organic Solar Cells
journal, June 2016

  • Ryno, Sean M.; Fu, Yao-Tsung; Risko, Chad
  • ACS Applied Materials & Interfaces, Vol. 8, Issue 24
  • DOI: 10.1021/acsami.6b02851

Photoinduced Charge Transfer in Excited C60
journal, August 1995

  • Zhang, G. P.; Fu, R. T.; Sun, X.
  • The Journal of Physical Chemistry, Vol. 99, Issue 32
  • DOI: 10.1021/j100032a038

Delocalization and dielectric screening of charge transfer states in organic photovoltaic cells
journal, February 2014

  • Bernardo, B.; Cheyns, D.; Verreet, B.
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms4245

Imaging superatomic molecular orbitals in a C 60 molecule through four 800-nm photons
journal, June 2015

  • Zhang, G. P.; Zhu, H. P.; Bai, Y. H.
  • International Journal of Modern Physics B, Vol. 29, Issue 17
  • DOI: 10.1142/S0217979215501155

Atomlike, Hollow-Core-Bound Molecular Orbitals of C60
journal, April 2008

Estimating the Magnitude of Exciton Delocalization in Regioregular P3HT
journal, October 2013

  • Heiber, Michael C.; Dhinojwala, Ali
  • The Journal of Physical Chemistry C, Vol. 117, Issue 42
  • DOI: 10.1021/jp403396v

First-principles prediction of optical second-order harmonic generation in the endohedral N @ C 60 compound
journal, August 2011

Morphology Effectively Controls Singlet-Triplet Exciton Relaxation and Charge Transport in Organic Semiconductors
journal, January 2009

Nonempirically Tuned Long-Range Corrected Density Functional Theory Study on Local and Charge-Transfer Excitation Energies in a Pentacene/C 60 Model Complex
journal, June 2011

  • Minami, Takuya; Nakano, Masayoshi; Castet, Frédéric
  • The Journal of Physical Chemistry Letters, Vol. 2, Issue 14
  • DOI: 10.1021/jz200655f

Hot charge-transfer excitons set the time limit for charge separation at donor/acceptor interfaces in organic photovoltaics
journal, December 2012

  • Jailaubekov, Askat E.; Willard, Adam P.; Tritsch, John R.
  • Nature Materials, Vol. 12, Issue 1
  • DOI: 10.1038/nmat3500

Charge Photogeneration in Organic Solar Cells
journal, November 2010

  • Clarke, Tracey M.; Durrant, James R.
  • Chemical Reviews, Vol. 110, Issue 11, p. 6736-6767
  • DOI: 10.1021/cr900271s

Broadband Ultrafast Photoluminescence Spectroscopy Resolves Charge Photogeneration via Delocalized Hot Excitons in Polymer:Fullerene Photovoltaic Blends
journal, November 2013

  • Chen, Kai; Barker, Alex J.; Reish, Matthew E.
  • Journal of the American Chemical Society, Vol. 135, Issue 49
  • DOI: 10.1021/ja408235h

Unequal Partnership: Asymmetric Roles of Polymeric Donor and Fullerene Acceptor in Generating Free Charge
journal, February 2014

  • Savoie, Brett M.; Rao, Akshay; Bakulin, Artem A.
  • Journal of the American Chemical Society, Vol. 136, Issue 7
  • DOI: 10.1021/ja411859m

Molecular Understanding of Organic Solar Cells: The Challenges
journal, November 2009

  • Brédas, Jean-Luc; Norton, Joseph E.; Cornil, Jérôme
  • Accounts of Chemical Research, Vol. 42, Issue 11
  • DOI: 10.1021/ar900099h

Ultrafast Dynamics of Exciton Fission in Polycrystalline Pentacene
journal, August 2011

  • Wilson, Mark W. B.; Rao, Akshay; Clark, Jenny
  • Journal of the American Chemical Society, Vol. 133, Issue 31
  • DOI: 10.1021/ja201688h

Exciton Correlations in Intramolecular Singlet Fission
journal, June 2016

  • Sanders, Samuel N.; Kumarasamy, Elango; Pun, Andrew B.
  • Journal of the American Chemical Society, Vol. 138, Issue 23
  • DOI: 10.1021/jacs.6b00657

Do “Hot” Charge-Transfer Excitons Promote Free Carrier Generation in Organic Photovoltaics?
journal, June 2015

  • Nan, Guangjun; Zhang, Xu; Lu, Gang
  • The Journal of Physical Chemistry C, Vol. 119, Issue 27
  • DOI: 10.1021/acs.jpcc.5b04652

Nonadiabatic Dynamics of Charge Transfer and Singlet Fission at the Pentacene/C 60 Interface
journal, January 2014

  • Akimov, Alexey V.; Prezhdo, Oleg V.
  • Journal of the American Chemical Society, Vol. 136, Issue 4
  • DOI: 10.1021/ja411800n

Observing the Multiexciton State in Singlet Fission and Ensuing Ultrafast Multielectron Transfer
journal, December 2011

Orientation-Dependent Electronic Structures and Optical Properties of the P3HT:PCBM Interface: A First-Principles GW-BSE Study
journal, May 2014

  • Li, Long-Hua; Kontsevoi, Oleg Y.; Freeman, Arthur J.
  • The Journal of Physical Chemistry C, Vol. 118, Issue 19
  • DOI: 10.1021/jp501295p

Communication: Superatom molecular orbitals: New types of long-lived electronic states
journal, November 2011

  • Pavlyukh, Y.; Berakdar, J.
  • The Journal of Chemical Physics, Vol. 135, Issue 20
  • DOI: 10.1063/1.3665089

P3HT:PCBM Bulk-Heterojunctions: Observing Interfacial and Charge Transfer States with Surface Photovoltage Spectroscopy
journal, June 2014

  • Osterloh, Frank E.; Holmes, Michael A.; Zhao, Jing
  • The Journal of Physical Chemistry C, Vol. 118, Issue 27
  • DOI: 10.1021/jp500226u

Phonon-assisted ultrafast charge separation in the PCBM band structure
journal, May 2015

Mesoscopic Features of Charge Generation in Organic Semiconductors
journal, July 2014

  • Savoie, Brett M.; Jackson, Nicholas E.; Chen, Lin X.
  • Accounts of Chemical Research, Vol. 47, Issue 11
  • DOI: 10.1021/ar5000852

Do charges delocalize over multiple molecules in fullerene derivatives?
journal, January 2016

  • D'Avino, G.; Olivier, Y.; Muccioli, L.
  • Journal of Materials Chemistry C, Vol. 4, Issue 17
  • DOI: 10.1039/C5TC03283K

Low-Temperature Transport Properties of Photogenerated Charges in Organic Materials
journal, March 2014

Efficient pseudopotentials for plane-wave calculations
journal, January 1991