Influence of Structural Dynamics on Polarization Energies in Anthracene Single Crystals

被引：91

作者：

Martinelli, Nicolas G. ^{[1
,2
,3
,4
]}

Ide, Julien ^{[1
,2
]}

Sanchez-Carrera, Roel S. ^{[3
,4
]}

Coropceanu, Veaceslav ^{[3
,4
]}

Bredas, Jean-Luc ^{[1
]}

Ducasse, Laurent ^{[2
]}

Castet, Frederic ^{[2
]}

Cornil, Jerome ^{[1
,3
,4
]}

Beljonne, David ^{[1
,3
,4
]}

机构：

[1] Univ Mons, Lab Chem Novel Mat, BE-7000 Mons, Belgium

[2] Univ Bordeaux, CNRS, Inst Mol Sci, UMR 5255, FR-33405 Talence, France

[3] Georgia Inst Technol, Sch Chem & Biochem, Atlanta, GA 30332 USA

[4] Georgia Inst Technol, Ctr Organ Photon & Elect, Atlanta, GA 30332 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2010年 / 114卷 / 48期

基金：

美国国家科学基金会;

关键词：

CHARGE-TRANSPORT PROPERTIES; ORGANIC SEMICONDUCTORS; REORGANIZATION ENERGY; MOLECULAR-MECHANICS; ELECTRON-TRANSFER; POLARON MOTION; MODEL; FLUCTUATIONS; NAPHTHALENE; MOBILITIES;

D O I：

10.1021/jp105843t

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：20678 / 20685

页数：8

共 56 条

[1] MOLECULAR-DYNAMICS SIMULATIONS AT CONSTANT PRESSURE AND-OR TEMPERATURE [J].

ANDERSEN, HC .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (04) :2384-2393

[2]

[Anonymous], AMPAC 9

[3]

[Anonymous], J PHYS CHEM B

[4]

[Anonymous], STAT MECH ADV COURSE

[5]

[Anonymous], R LANG ENV STAT COMP

[6] SOME MULTISTEP METHODS FOR USE IN MOLECULAR-DYNAMICS CALCULATIONS [J].

BEEMAN, D .

JOURNAL OF COMPUTATIONAL PHYSICS, 1976, 20 (02) :130-139

[7] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[8] Charge-transfer and energy-transfer processes in π-conjugated oligomers and polymers:: A molecular picture [J].

Brédas, JL ;

Beljonne, D ;

Coropceanu, V ;

Cornil, J .

CHEMICAL REVIEWS, 2004, 104 (11) :4971-5003

[9] TEMPERATURE-DEPENDENCE OF THERMAL MOTION IN CRYSTALLINE ANTHRACENE [J].

BROCK, CP ;

DUNITZ, JD .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1990, 46 :795-806

[10] Lattice relaxation in molecular crystals with localized charges [J].

Brovchenko, IV .

CHEMICAL PHYSICS LETTERS, 1997, 278 (4-6) :355-359

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