Side-chain effects on electronic structure and molecular stacking arrangement of PCBM spin-coated films

Paul F. Bazylewski; Kyung Hwan Kim; Jay L. Forrest; Hirokazu Tada; Dong Hoon Choi; Gap Soo Chang

doi:10.1016/j.cplett.2011.04.017

Side-chain effects on electronic structure and molecular stacking arrangement of PCBM spin-coated films

Paul F. Bazylewski, Kyung Hwan Kim, Jay L. Forrest, Hirokazu Tada, Dong Hoon Choi, Gap Soo Chang

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

14 Citations (Scopus)

Abstract

The electronic structure and molecular stacking arrangement of [6,6]-phenyl-C₆₁-butyric acid methyl ester (PCBM) was studied using a combination of near-edge X-ray absorption fine structure measurements and density functional theory calculations. Measurements show that the side chain lifts the energy degeneracy of the C60 molecular orbitals around the chain attachment. This breaks the orbital symmetry of the LUMO of the C60 backbone which is observed through polarization dependence of C 1s → π transitions. This dependence is analyzed to determine the bulk crystal structure of PCBM. X-ray emission and absorption measurements indicate the band gap energy of PCBM to be 1.87 eV.

Original language	English
Pages (from-to)	90-94
Number of pages	5
Journal	Chemical Physics Letters
Volume	508
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2011.04.017
Publication status	Published - 2011 May 18

Bibliographical note

Funding Information:
We gratefully acknowledge support from the Natural Sciences and Engineering Research Council of Canada (NSERC) and the University of Saskatchewan . D.H. Choi thanks for the support by Priority Research Centers Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology ( NRF20100020209 ).

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2011.04.017

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title = "Side-chain effects on electronic structure and molecular stacking arrangement of PCBM spin-coated films",

abstract = "The electronic structure and molecular stacking arrangement of [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) was studied using a combination of near-edge X-ray absorption fine structure measurements and density functional theory calculations. Measurements show that the side chain lifts the energy degeneracy of the C60 molecular orbitals around the chain attachment. This breaks the orbital symmetry of the LUMO of the C60 backbone which is observed through polarization dependence of C 1s → π transitions. This dependence is analyzed to determine the bulk crystal structure of PCBM. X-ray emission and absorption measurements indicate the band gap energy of PCBM to be 1.87 eV.",

author = "Bazylewski, {Paul F.} and Kim, {Kyung Hwan} and Forrest, {Jay L.} and Hirokazu Tada and Choi, {Dong Hoon} and Chang, {Gap Soo}",

note = "Funding Information: We gratefully acknowledge support from the Natural Sciences and Engineering Research Council of Canada (NSERC) and the University of Saskatchewan . D.H. Choi thanks for the support by Priority Research Centers Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology ( NRF20100020209 ).",

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AU - Kim, Kyung Hwan

AU - Forrest, Jay L.

AU - Tada, Hirokazu

AU - Choi, Dong Hoon

AU - Chang, Gap Soo

N1 - Funding Information: We gratefully acknowledge support from the Natural Sciences and Engineering Research Council of Canada (NSERC) and the University of Saskatchewan . D.H. Choi thanks for the support by Priority Research Centers Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology ( NRF20100020209 ).

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N2 - The electronic structure and molecular stacking arrangement of [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) was studied using a combination of near-edge X-ray absorption fine structure measurements and density functional theory calculations. Measurements show that the side chain lifts the energy degeneracy of the C60 molecular orbitals around the chain attachment. This breaks the orbital symmetry of the LUMO of the C60 backbone which is observed through polarization dependence of C 1s → π transitions. This dependence is analyzed to determine the bulk crystal structure of PCBM. X-ray emission and absorption measurements indicate the band gap energy of PCBM to be 1.87 eV.

AB - The electronic structure and molecular stacking arrangement of [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) was studied using a combination of near-edge X-ray absorption fine structure measurements and density functional theory calculations. Measurements show that the side chain lifts the energy degeneracy of the C60 molecular orbitals around the chain attachment. This breaks the orbital symmetry of the LUMO of the C60 backbone which is observed through polarization dependence of C 1s → π transitions. This dependence is analyzed to determine the bulk crystal structure of PCBM. X-ray emission and absorption measurements indicate the band gap energy of PCBM to be 1.87 eV.

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Side-chain effects on electronic structure and molecular stacking arrangement of PCBM spin-coated films

Abstract

Bibliographical note

ASJC Scopus subject areas

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