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

Research output: Contribution to journalArticle

12 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 languageEnglish
Pages (from-to)90-94
Number of pages5
JournalChemical Physics Letters
Volume508
Issue number1-3
DOIs
Publication statusPublished - 2011 May 18

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Butyric Acid
butyric acid
Electronic structure
esters
Esters
X ray absorption
electronic structure
Molecular orbitals
attachment
Density functional theory
molecular orbitals
Energy gap
x rays
Crystal structure
fine structure
Polarization
density functional theory
orbitals
crystal structure
symmetry

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Side-chain effects on electronic structure and molecular stacking arrangement of PCBM spin-coated films. / Bazylewski, Paul F.; Kim, Kyung Hwan; Forrest, Jay L.; Tada, Hirokazu; Choi, Dong Hoon; Chang, Gap Soo.

In: Chemical Physics Letters, Vol. 508, No. 1-3, 18.05.2011, p. 90-94.

Research output: Contribution to journalArticle

Bazylewski, Paul F. ; Kim, Kyung Hwan ; Forrest, Jay L. ; Tada, Hirokazu ; Choi, Dong Hoon ; Chang, Gap Soo. / Side-chain effects on electronic structure and molecular stacking arrangement of PCBM spin-coated films. In: Chemical Physics Letters. 2011 ; Vol. 508, No. 1-3. pp. 90-94.
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