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Title: Nature of ground and electronic excited states of higher acenes

Abstract

Higher acenes are promising organic semiconductors with versatile electronic properties. A better understanding of their ground- and electronic excited states will benefit further molecular design and future applications. However, their instability and multireference character have impeded experimental and theoretical studies. Here, we use the recently developed particle–particle random-phase approximation in combination with a diradical analysis to unveil the nature of their ground- and electronic excited states. The excitation energies are presented, along with a detailed description of the bonding nature, which switches from regular molecules to full diradicals, and then even to polyradicals. In conclusion, the likelihood of singlet fission is briefly discussed from an energetic perspective.

Authors:
 [1]; ORCiD logo [2];  [3]
  1. Duke Univ., Durham, NC (United States)
  2. Univ. of Washington, Seattle, WA (United States)
  3. Duke Univ., Durham, NC (United States); South China Normal Univ., Guangzhou (China)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC), Washington, D.C. (United States). Center for the Computational Design of Functional Layered Materials (CCDM)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1295943
Alternate Identifier(s):
OSTI ID: 1387978
Grant/Contract Number:  
SC0012575
Resource Type:
Journal Article: Published Article
Journal Name:
Proceedings of the National Academy of Sciences of the United States of America
Additional Journal Information:
Journal Volume: 113; Journal Issue: 35; Related Information: CCDM partners with Temple University (lead); Brookhaven National Laboratory; Drexel University; Duke University; North Carolina State University; Northeastern University; Princeton University; Rice University; University of Pennsylvania; Journal ID: ISSN 0027-8424
Publisher:
National Academy of Sciences, Washington, DC (United States)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; catalysis (heterogeneous); solar (photovoltaic); energy storage (including batteries and capacitors); hydrogen and fuel cells; defects; mechanical behavior; materials and chemistry by design; synthesis (novel materials)

Citation Formats

Yang, Yang, Davidson, Ernest R., and Yang, Weitao. Nature of ground and electronic excited states of higher acenes. United States: N. p., 2016. Web. doi:10.1073/pnas.1606021113.
Yang, Yang, Davidson, Ernest R., & Yang, Weitao. Nature of ground and electronic excited states of higher acenes. United States. doi:10.1073/pnas.1606021113.
Yang, Yang, Davidson, Ernest R., and Yang, Weitao. Mon . "Nature of ground and electronic excited states of higher acenes". United States. doi:10.1073/pnas.1606021113.
@article{osti_1295943,
title = {Nature of ground and electronic excited states of higher acenes},
author = {Yang, Yang and Davidson, Ernest R. and Yang, Weitao},
abstractNote = {Higher acenes are promising organic semiconductors with versatile electronic properties. A better understanding of their ground- and electronic excited states will benefit further molecular design and future applications. However, their instability and multireference character have impeded experimental and theoretical studies. Here, we use the recently developed particle–particle random-phase approximation in combination with a diradical analysis to unveil the nature of their ground- and electronic excited states. The excitation energies are presented, along with a detailed description of the bonding nature, which switches from regular molecules to full diradicals, and then even to polyradicals. In conclusion, the likelihood of singlet fission is briefly discussed from an energetic perspective.},
doi = {10.1073/pnas.1606021113},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = 35,
volume = 113,
place = {United States},
year = {Mon Aug 15 00:00:00 EDT 2016},
month = {Mon Aug 15 00:00:00 EDT 2016}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1073/pnas.1606021113

Citation Metrics:
Cited by: 20 works
Citation information provided by
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Works referenced in this record:

Hole mobility in organic single crystals measured by a �flip-crystal� field-effect technique
journal, August 2004

  • Goldmann, C.; Haas, S.; Krellner, C.
  • Journal of Applied Physics, Vol. 96, Issue 4, p. 2080-2086
  • DOI: 10.1063/1.1767292

Heptacene and Beyond: The Longest Characterized Acenes
journal, May 2010

  • Zade, Sanjio?S.; Bendikov, Michael
  • Angewandte Chemie International Edition, Vol. 49, Issue 24, p. 4012-4015
  • DOI: 10.1002/anie.200906002

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

Organic Thin Film Transistors for Large Area Electronics
journal, January 2002