Theoretical investigation of the geometric and optical properties of neutral and charged oligophenylenes

被引:86
作者
Zojer, E
Cornil, J
Leising, G
Brédas, JL
机构
[1] Graz Tech Univ, Inst Festkorperphys, A-8010 Graz, Austria
[2] Univ Mons, Serv Chim Mat Nouveaux, Ctr Rech Electron & Photon Mol, B-7000 Mons, Belgium
来源
PHYSICAL REVIEW B | 1999年 / 59卷 / 12期
关键词
D O I
10.1103/PhysRevB.59.7957
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We have investigated the geometry and the nature of optically allowed transitions in neutral and charged phenylene-based oligomers by means of Hartree-Fock calculations. Geometry optimizations are performed using the semiempirical Austin Model 1 (AM1) method for oligomers containing from two (2P) to twelve (12P) benzene rings. The transition energies and related intensities of the optical-absorption spectra are calculated by means of the intermediate neglect of differential overlap Hamiltonian that is combined with a single configuration interaction technique in order to include electron correlation effects in the description of the excited states. The calculations show that two subgap absorption features appear in short oligomers carrying a single charge (polaron), whereas a single intense peak is observed in the presence of two charges (bipolaron). These results are consistent with a wide range of experimental and theoretical data obtained for various conjugated oligomers, Interestingly, the appearance of a second subgap feature is predicted in the spectra of long doubly oxidized chains as well as for chains supporting interacting bipolarons. [S0163-1829(99)08311-3].
引用
收藏
页码:7957 / 7968
页数:12
相关论文
共 75 条
  • [21] Influence of interchain interactions on the absorption and luminescence of conjugated oligomers and polymers:: A quantum-chemical characterization
    Cornil, J
    dos Santos, DA
    Crispin, X
    Silbey, R
    Brédas, JL
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1998, 120 (06) : 1289 - 1299
  • [22] STRUCTURAL TRANSITION IN POLYPHENYLS .2. CRYSTAL-STRUCTURE OF HIGH-TEMPERATURE PHASE OF QUATERPHENYL
    DELUGEARD, Y
    DESUCHE, J
    BAUDOUR, JL
    [J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1976, 32 (MAR15): : 702 - 705
  • [23] Tuning of the electronic and optical properties of oligothiophenes via cyano substitution: A joint experimental and theoretical study
    Demanze, F
    Cornil, J
    Garnier, F
    Horowitz, G
    Valat, P
    Yassar, A
    Lazzaroni, R
    Bredas, JL
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 1997, 101 (23): : 4553 - 4558
  • [24] THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1 - A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL
    DEWAR, MJS
    ZOEBISCH, EG
    HEALY, EF
    STEWART, JJP
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (13) : 3902 - 3909
  • [25] ORGANIC TRANSISTORS - 2-DIMENSIONAL TRANSPORT AND IMPROVED ELECTRICAL CHARACTERISTICS
    DODABALAPUR, A
    TORSI, L
    KATZ, HE
    [J]. SCIENCE, 1995, 268 (5208) : 270 - 271
  • [26] ERA M, 1996, APPL PHYS LETT, V67, P2439
  • [27] Electroluminescence in conjugated polymers
    Friend, RH
    Gymer, RW
    Holmes, AB
    Burroughes, JH
    Marks, RN
    Taliani, C
    Bradley, DDC
    Dos Santos, DA
    Brédas, JL
    Lögdlund, M
    Salaneck, WR
    [J]. NATURE, 1999, 397 (6715) : 121 - 128
  • [28] AN ALL-ORGANIC SOFT THIN-FILM TRANSISTOR WITH VERY HIGH CARRIER MOBILITY
    GARNIER, F
    HOROWITZ, G
    PENG, XH
    FICHOU, D
    [J]. ADVANCED MATERIALS, 1990, 2 (12) : 592 - 594
  • [29] ALL-POLYMER FIELD-EFFECT TRANSISTOR REALIZED BY PRINTING TECHNIQUES
    GARNIER, F
    HAJLAOUI, R
    YASSAR, A
    SRIVASTAVA, P
    [J]. SCIENCE, 1994, 265 (5179) : 1684 - 1686
  • [30] ELECTROLUMINESCENCE WITH CONJUGATED POLYMERS AND OLIGOMERS
    GRAUPNER, W
    GREM, G
    MEGHDADI, F
    PAAR, C
    LEISING, G
    SCHERF, U
    MULLEN, K
    FISCHER, W
    STELZER, F
    [J]. MOLECULAR CRYSTALS AND LIQUID CRYSTALS SCIENCE AND TECHNOLOGY SECTION A-MOLECULAR CRYSTALS AND LIQUID CRYSTALS, 1994, 256 : 549 - 554