Influence of structural dynamics on polarization energies in anthracene single crystals

Nicolas G. Martinelli; Julien Idé; Roel S. Sánchez-Carrera; Veaceslav Coropceanu; Jean Luc Brédas; Laurent Ducasse; Frédéric Castet; Jérome Cornil; David Beljonne

doi:10.1021/jp105843t

Influence of structural dynamics on polarization energies in anthracene single crystals

Nicolas G. Martinelli, Julien Idé, Roel S. Sánchez-Carrera, Veaceslav Coropceanu, Jean Luc Brédas, Laurent Ducasse, Frédéric Castet, Jérome Cornil, David Beljonne^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

93 Scopus citations

Abstract

Normal mode sampling and molecular dynamics simulations are coupled to a valence-bond/Hartree-Fock approach to evaluate the impact of the lattice and molecular vibrations on site energies in anthracene single crystals. The calculations are conducted in the temperature range 0-400 K and show substantial contributions from high-frequency modes, which calls for a quantum-mechanical model even at room temperature. External reorganization energies are also obtained from these modeling studies and found to be much smaller than their internal counterparts. Implications for charge transport in organic single crystals are discussed.

Original language	English (US)
Pages (from-to)	20678-20685
Number of pages	8
Journal	JOURNAL OF PHYSICAL CHEMISTRY C
Volume	114
Issue number	48
DOIs	https://doi.org/10.1021/jp105843t
State	Published - Dec 9 2010
Externally published	Yes

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

Access to Document

10.1021/jp105843t

Cite this

@article{e86e0df2a9734871a0e82b4203993e2a,

title = "Influence of structural dynamics on polarization energies in anthracene single crystals",

abstract = "Normal mode sampling and molecular dynamics simulations are coupled to a valence-bond/Hartree-Fock approach to evaluate the impact of the lattice and molecular vibrations on site energies in anthracene single crystals. The calculations are conducted in the temperature range 0-400 K and show substantial contributions from high-frequency modes, which calls for a quantum-mechanical model even at room temperature. External reorganization energies are also obtained from these modeling studies and found to be much smaller than their internal counterparts. Implications for charge transport in organic single crystals are discussed.",

author = "Martinelli, {Nicolas G.} and Julien Id{\'e} and S{\'a}nchez-Carrera, {Roel S.} and Veaceslav Coropceanu and Br{\'e}das, {Jean Luc} and Laurent Ducasse and Fr{\'e}d{\'e}ric Castet and J{\'e}rome Cornil and David Beljonne",

year = "2010",

month = dec,

day = "9",

doi = "10.1021/jp105843t",

language = "English (US)",

volume = "114",

pages = "20678--20685",

journal = "JOURNAL OF PHYSICAL CHEMISTRY C",

issn = "1932-7447",

publisher = "American Chemical Society",

number = "48",

}

TY - JOUR

T1 - Influence of structural dynamics on polarization energies in anthracene single crystals

AU - Martinelli, Nicolas G.

AU - Idé, Julien

AU - Sánchez-Carrera, Roel S.

AU - Coropceanu, Veaceslav

AU - Brédas, Jean Luc

AU - Ducasse, Laurent

AU - Castet, Frédéric

AU - Cornil, Jérome

AU - Beljonne, David

PY - 2010/12/9

Y1 - 2010/12/9

N2 - Normal mode sampling and molecular dynamics simulations are coupled to a valence-bond/Hartree-Fock approach to evaluate the impact of the lattice and molecular vibrations on site energies in anthracene single crystals. The calculations are conducted in the temperature range 0-400 K and show substantial contributions from high-frequency modes, which calls for a quantum-mechanical model even at room temperature. External reorganization energies are also obtained from these modeling studies and found to be much smaller than their internal counterparts. Implications for charge transport in organic single crystals are discussed.

AB - Normal mode sampling and molecular dynamics simulations are coupled to a valence-bond/Hartree-Fock approach to evaluate the impact of the lattice and molecular vibrations on site energies in anthracene single crystals. The calculations are conducted in the temperature range 0-400 K and show substantial contributions from high-frequency modes, which calls for a quantum-mechanical model even at room temperature. External reorganization energies are also obtained from these modeling studies and found to be much smaller than their internal counterparts. Implications for charge transport in organic single crystals are discussed.

UR - http://www.scopus.com/inward/record.url?scp=78650120414&partnerID=8YFLogxK

U2 - 10.1021/jp105843t

DO - 10.1021/jp105843t

M3 - Article

AN - SCOPUS:78650120414

SN - 1932-7447

VL - 114

SP - 20678

EP - 20685

JO - JOURNAL OF PHYSICAL CHEMISTRY C

JF - JOURNAL OF PHYSICAL CHEMISTRY C

IS - 48

ER -

Influence of structural dynamics on polarization energies in anthracene single crystals

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this