The Vibrational Reorganization Energy in Pentacene: Molecular Influences on Charge Transport
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 q...
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| Veröffentlicht in: | Journal of the American Chemical Society 2002-07, Vol.124 (27), p.7918-7919 |
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| container_end_page | 7919 |
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| container_issue | 27 |
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| container_title | Journal of the American Chemical Society |
| container_volume | 124 |
| creator | Gruhn, Nadine E da Silva Filho, Demetrio A Bill, Tonja G Malagoli, Massimo Coropceanu, Veaceslav Kahn, Antoine Brédas, Jean-Luc |
| description | 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. |
| doi_str_mv | 10.1021/ja0175892 |
| format | Article |
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The reorganization energy upon positive ionization of pentacene is determined both experimentally and theoretically to be remarkably low. 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Am. Chem. Soc</addtitle><description>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.</description><subject>Atomic and molecular physics</subject><subject>Exact sciences and technology</subject><subject>Molecular properties and interactions with photons</subject><subject>Photoelectron spectra</subject><subject>Physics</subject><subject>Ultraviolet and vacuum ultraviolet photoelectron spectra</subject><issn>0002-7863</issn><issn>1520-5126</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2002</creationdate><recordtype>article</recordtype><recordid>eNpt0UFv0zAUB3ALgVg3OPAFkC8gcQj4xXHscJuqMSZ1YkDhsIv14rx0KalT7ETaOHHla_JJMLRaL5ws2z_95fc3Y89AvAaRw5s1CtDKVPkDNgOVi0xBXj5kMyFEnmlTyiN2HOM6bYvcwGN2BLmolJRyxuzyhvjXrg44doPHnn-iIazQdz_-HfAzT2F1xzvPr8iP6MjT298_f_HLoSc39Rj4hW_7ibyjyJOf32BYEV8G9HE7hPEJe9RiH-npfj1hX96dLefvs8WH84v56SLDolBjBk1toIVSuwIIQai2ap0uS9lQLdJkZSmqGmpUja6NlI0oWidkDkbp2gmn5Ql7ucvdhuH7RHG0my466nv0NEzRajBGGJAJvtpBF4YYA7V2G7oNhjsLwv5t0963mezzfehUb6g5yH19CbzYA4wO-zZN7bp4cFIbo8oquWznujjS7f09hm-21FIru7z6bK_N5fX5R1XZxSEXXbTrYQrpZ-J_HvgHXU6X3A</recordid><startdate>20020710</startdate><enddate>20020710</enddate><creator>Gruhn, Nadine E</creator><creator>da Silva Filho, Demetrio A</creator><creator>Bill, Tonja G</creator><creator>Malagoli, Massimo</creator><creator>Coropceanu, Veaceslav</creator><creator>Kahn, Antoine</creator><creator>Brédas, Jean-Luc</creator><general>American Chemical Society</general><scope>BSCLL</scope><scope>IQODW</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20020710</creationdate><title>The Vibrational Reorganization Energy in Pentacene: Molecular Influences on Charge Transport</title><author>Gruhn, Nadine E ; da Silva Filho, Demetrio A ; Bill, Tonja G ; Malagoli, Massimo ; Coropceanu, Veaceslav ; Kahn, Antoine ; Brédas, Jean-Luc</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a445t-1db81f167c41ea105f9fc7663deb05896609b1ba5d7b833d04fc0321857bc0c73</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2002</creationdate><topic>Atomic and molecular physics</topic><topic>Exact sciences and technology</topic><topic>Molecular properties and interactions with photons</topic><topic>Photoelectron spectra</topic><topic>Physics</topic><topic>Ultraviolet and vacuum ultraviolet photoelectron spectra</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Gruhn, Nadine E</creatorcontrib><creatorcontrib>da Silva Filho, Demetrio A</creatorcontrib><creatorcontrib>Bill, Tonja G</creatorcontrib><creatorcontrib>Malagoli, Massimo</creatorcontrib><creatorcontrib>Coropceanu, Veaceslav</creatorcontrib><creatorcontrib>Kahn, Antoine</creatorcontrib><creatorcontrib>Brédas, Jean-Luc</creatorcontrib><collection>Istex</collection><collection>Pascal-Francis</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of the American Chemical Society</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Gruhn, Nadine E</au><au>da Silva Filho, Demetrio A</au><au>Bill, Tonja G</au><au>Malagoli, Massimo</au><au>Coropceanu, Veaceslav</au><au>Kahn, Antoine</au><au>Brédas, Jean-Luc</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>The Vibrational Reorganization Energy in Pentacene: Molecular Influences on Charge Transport</atitle><jtitle>Journal of the American Chemical Society</jtitle><addtitle>J. Am. Chem. Soc</addtitle><date>2002-07-10</date><risdate>2002</risdate><volume>124</volume><issue>27</issue><spage>7918</spage><epage>7919</epage><pages>7918-7919</pages><issn>0002-7863</issn><eissn>1520-5126</eissn><coden>JACSAT</coden><abstract>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. 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| language | eng |
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| source | ACS Publications |
| subjects | Atomic and molecular physics Exact sciences and technology Molecular properties and interactions with photons Photoelectron spectra Physics Ultraviolet and vacuum ultraviolet photoelectron spectra |
| title | The Vibrational Reorganization Energy in Pentacene: Molecular Influences on Charge Transport |
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