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The vibrational reorganization energy in pentacene:: Molecular influences on charge transport
被引:432
作者
:
Gruhn, NE
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Arizona, Dept Chem, Tucson, AZ 85721 USA
Gruhn, NE
da Silva, DA
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Arizona, Dept Chem, Tucson, AZ 85721 USA
da Silva, DA
Bill, TG
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Arizona, Dept Chem, Tucson, AZ 85721 USA
Bill, TG
Malagoli, M
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Arizona, Dept Chem, Tucson, AZ 85721 USA
Malagoli, M
Coropceanu, V
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Arizona, Dept Chem, Tucson, AZ 85721 USA
Coropceanu, V
Kahn, A
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Arizona, Dept Chem, Tucson, AZ 85721 USA
Kahn, A
Brédas, JL
论文数:
0
引用数:
0
h-index:
0
机构:
Univ Arizona, Dept Chem, Tucson, AZ 85721 USA
Brédas, JL
机构
:
[1]
Univ Arizona, Dept Chem, Tucson, AZ 85721 USA
[2]
Princeton Univ, Dept Elect Engn, Princeton, NJ 08544 USA
来源
:
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
|
2002年
/ 124卷
/ 27期
关键词
:
D O I
:
10.1021/ja0175892
中图分类号
:
O6 [化学];
学科分类号
:
0703 ;
摘要
:
The reorganization energy in pentacene is reported on the basis of a joint experimental and theoretical study of pentacene ionization using high-resolution gas-phase photoelectron spectroscopy, semiempirical intermediate neglect of differential overlap calculations, and first-principles correlated quantum-mechanical calculations at MP2 and density functional theory levels. The reorganization energy upon positive ionization of pentacene is determined both experimentally and theoretically to be remarkably low. This is one key element that allows one to rationalize the extremely high hole mobilities recently measured in pentacene single crystals. Copyright © 2002 American Chemical Society.
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页码:7918 / 7919
页数:2
相关论文
共 31 条
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Valence electronic structure of π-conjugated materials:: Simulation of the ultraviolet photoelectron spectra with semiempirical Hartree-Fock approaches
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Lazzaroni, R
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dos Santos, DA
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Univ Mons, Serv Chim Mat Nouveaux, Ctr Rech Elect & Photon Mol, B-7000 Mons, Belgium
dos Santos, DA
Thys, G
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h-index:
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Univ Mons, Serv Chim Mat Nouveaux, Ctr Rech Elect & Photon Mol, B-7000 Mons, Belgium
Thys, G
Geise, HJ
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0
h-index:
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机构:
Univ Mons, Serv Chim Mat Nouveaux, Ctr Rech Elect & Photon Mol, B-7000 Mons, Belgium
Geise, HJ
Yu, LM
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h-index:
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Szablewski, M
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共 31 条
[11]
Valence electronic structure of π-conjugated materials:: Simulation of the ultraviolet photoelectron spectra with semiempirical Hartree-Fock approaches
Cornil, J
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Cornil, J
Vanderdonckt, S
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h-index:
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Univ Mons, Serv Chim Mat Nouveaux, Ctr Rech Elect & Photon Mol, B-7000 Mons, Belgium
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Lazzaroni, R
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dos Santos, DA
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Bloor, D
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