Rubrene untwisted: common density functional theory calculations overestimate its deviant tendencies-Reference-Cited by-同舟云学术

Rubrene untwisted: common density functional theory calculations overestimate its deviant tendencies

Published:2021 Issue:8 Volume:9 Page:2848-2857
ISSN:2050-7526
Container-title:Journal of Materials Chemistry C
language:en
Short-container-title:J. Mater. Chem. C

Author:

Greenwell Chandler¹²³,Beran Gregory J. O.¹²³^ORCID

Affiliation:

1. Department of Chemistry, University of California Riverside

2. Riverside

3. USA

Abstract

Delocalization error in common density functionals artificially stabilizes twisted rubrene, which can lead to incorrect predictions of solid state structures.

Funder

Division of Chemistry

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/TC/D0TC05463A

Reference101 articles.

1. Very high-mobility organic single-crystal transistors with in-crystal conduction channels

2. Molecular Semiconductors for Logic Operations: Dead‐End or Bright Future?

3. Optical spectra obtained from amorphous films of rubrene: Evidence for predominance of twisted isomer

4. Organic semiconductors: A theoretical characterization of the basic parameters governing charge transport

5. Transport Properties in the Rubrene Crystal: Electronic Coupling and Vibrational Reorganization Energy

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