Excited state properties of neutral and charged ter-fluorene with and without a keto-defect

被引：16

作者：

Beenken, W. J. D. ^{[1
]}

Sun, M. ^{[2
]}

Zhao, G. ^{[3
]}

Pullerits, T. ^{[4
]}

机构：

[1] Tech Univ Ilmenau, D-98693 Ilmenau, Germany

[2] Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Inst Phys, Beijing 100080, Peoples R China

[3] Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

[4] Lund Univ, Dept Chem Phys, S-22100 Lund, Sweden

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2008年 / 245卷 / 05期

关键词：

D O I：

10.1002/pssb.200743442

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Stimulated by the recent experimental report of optical properties of charged oligofluorenes [S. Fratiloiu et al., J. Phys. Chem. B 210, 59845993 (2006)], we have used time-dependent density functional theory (TD-DFT) to study the electronic structure of neutral and charged ter-fluorene with and without keto-defect. We have characterized the excited states by site- and space-based representations of the density matrix. For the defectless neutral species we found typical excitons, while the first excited states of the corresponding charged species represent long-range oscillations of the electron or hole along the whole oligomer. For the neutral ketonized ter-fluorene we found trapping of the excited electron. Similarly, the unpaired electron of the anion ground' state is trapped. The excited state properties of the cation; however, are insensitive to the keto-defect. (C) 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：849 / 853

页数：5

共 16 条

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