A density functional theory study of n-doped 3,4-ethylenedioxythiophene oligomers

被引：17

作者：

Alemán, C

Curcó, D

Casanovas, J

机构：

[1] Univ Politecn Cataluna, Dept Engn Quim, ETS Engn Ind Barcelona, E-08028 Barcelona, Spain

[2] Univ Barcelona, Fac Quim, Dept Engn Quim, E-08028 Barcelona, Spain

[3] Univ Lleida, Escola Politecn Super, Dept Quim, E-25001 Lleida, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 386卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2004.01.095

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：

This work reports a theoretical investigation about the n-doping of pi-conjugated oligorners constituted by a reduced number of 3,4-ethylenedioxythiophene units. DFT calculations were performed on: (i) neutral and charged ionized oligorners up to trimer and (ii) charge-transfer complexes of Li with neutral oligorners up to dimer. The influence of the doping on the geometry and on the electronic structure is discussed. Furthermore, the results provided by two strategies used to simulate the n-doping are compared. (C) 2004 Elsevier B.V. All rights reserved.

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页码：408 / 413

页数：6

相关论文

共 25 条

[1] n- and p-doped poly(3,4-ethylenedioxythiophene): Two electronically conducting states of the polymer [J].

Ahonen, HJ ;

Lukkari, J ;

Kankare, J .

MACROMOLECULES, 2000, 33 (18) :6787-6793

[2] Spatial extension of the bipolaronic defect in highly conducting polymers based on five-membered aromatic rings [J].

Aleman, C .

MACROMOLECULAR THEORY AND SIMULATIONS, 1997, 6 (01) :237-245

[3]

Apperloo JJ, 2002, CHEM-EUR J, V8, P2384, DOI 10.1002/1521-3765(20020517)8:10<2384::AID-CHEM2384>3.0.CO

[4]

2-L

[5] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[6] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].

BOYS, SF ;

BERNARDI, F .

MOLECULAR PHYSICS, 1970, 19 (04) :553-&

[7] HIGHLY CONDUCTING POLYPARAPHENYLENE, POLYPYRROLE, AND POLYTHIOPHENE CHAINS - AN ABINITIO STUDY OF THE GEOMETRY AND ELECTRONIC-STRUCTURE MODIFICATIONS UPON DOPING [J].

BREDAS, JL ;

THEMANS, B ;

FRIPIAT, JG ;

ANDRE, JM ;

CHANCE, RR .

PHYSICAL REVIEW B, 1984, 29 (12) :6761-6773

[8] The electronic structure of n- and p-doped phenyl-capped 3,4-ethylenedioxythiophene trimer [J].

de Jong, MP ;

van der Gon, AWD ;

Crispin, X ;

Osikowicz, W ;

Salaneck, WR ;

Groenendaal, L .

JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (14) :6495-6502

[9] ELECTROCHEMICAL AND SPECTROSCOPIC CHARACTERIZATION OF POLYALKYLENEDIOXYTHIOPHENES [J].

DIETRICH, M ;

HEINZE, J ;

HEYWANG, G ;

JONAS, F .

JOURNAL OF ELECTROANALYTICAL CHEMISTRY, 1994, 369 (1-2) :87-92

[10] Density functional theory and Hartree-Fock studies of the geometric and electronic structure of neutral and doped ethylene dioxythiophene (EDOT) oligomers [J].

Dkhissi, A ;

Beljonne, D ;

Lazzaroni, R ;

Louwet, F ;

Groenendaal, L ;

Brédas, JL .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2003, 91 (03) :517-523