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Title: Electronic structure of thiophenes and phtalocyanines

Abstract

The results of x-ray fluorescence measurements of thiophenes [regioregular poly 3-hexylthiophene (P3HT) and {alpha},{omega}-dihexylquaterthiophene (DH{alpha}4T)] and phtalocyanines [copper phtalocyanine (CuPc) and copper hexadecafluorophtalocyanine (F{sub 16}CuPc)] are presented. Experimental carbon, nitrogen, fluorine K{alpha} and sulphur, copper L{sub 2,3} x-ray emission spectra are compared with ultraviolet photoemission spectroscopy spectra and deMon density-functional theory calculations of model molecules. We find that the carbon K{alpha} emission is almost identical for P3HT and DH{alpha}4T. This indicates that the electronic structure of the {pi} system is not affected by the presence of the side group. The ratio of emission intensities of the Cu L{sub 2} to Cu L{sub 3} intensities is found to be smaller by a factor of 2 for CuPc and F{sub 16}CuPc than it is for pure metal. This demonstrates the strong covalency in phalocyanines.

Authors:
; ; ; ; ; ; ; ; ;  [1]
  1. and others
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
(US)
OSTI Identifier:
40277188
Report Number(s):
LBNL/ALS-43311
Journal ID: ISSN 0163-1829; TRN: US0109746
DOE Contract Number:  
AC03-76SF00098
Resource Type:
Journal Article
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 64; Journal Issue: 4; Other Information: DOI: 10.1103/PhysRevB.64.045211; Othernumber: PRBMDO000064000004045211000001; 084124PRB; PBD: 15 Jul 2001; Journal ID: ISSN 0163-1829
Publisher:
The American Physical Society
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CARBON; COPPER; COVALENCE; ELECTRONIC STRUCTURE; EMISSION SPECTRA; FLUORESCENCE; FLUORINE; NITROGEN; PHOTOEMISSION; POLYCYCLIC SULFUR HETEROCYCLES; SPECTRA; SPECTROSCOPY

Citation Formats

Kurmaev, E Z, Shamin, S N, Galakhov, V R, Moewes, A, Otsuka, T, Koizume, S, Endo, K, Katz, H E, Bach, M, and Neumann, M. Electronic structure of thiophenes and phtalocyanines. United States: N. p., 2001. Web. doi:10.1103/PhysRevB.64.045211.
Kurmaev, E Z, Shamin, S N, Galakhov, V R, Moewes, A, Otsuka, T, Koizume, S, Endo, K, Katz, H E, Bach, M, & Neumann, M. Electronic structure of thiophenes and phtalocyanines. United States. https://doi.org/10.1103/PhysRevB.64.045211
Kurmaev, E Z, Shamin, S N, Galakhov, V R, Moewes, A, Otsuka, T, Koizume, S, Endo, K, Katz, H E, Bach, M, and Neumann, M. 2001. "Electronic structure of thiophenes and phtalocyanines". United States. https://doi.org/10.1103/PhysRevB.64.045211.
@article{osti_40277188,
title = {Electronic structure of thiophenes and phtalocyanines},
author = {Kurmaev, E Z and Shamin, S N and Galakhov, V R and Moewes, A and Otsuka, T and Koizume, S and Endo, K and Katz, H E and Bach, M and Neumann, M},
abstractNote = {The results of x-ray fluorescence measurements of thiophenes [regioregular poly 3-hexylthiophene (P3HT) and {alpha},{omega}-dihexylquaterthiophene (DH{alpha}4T)] and phtalocyanines [copper phtalocyanine (CuPc) and copper hexadecafluorophtalocyanine (F{sub 16}CuPc)] are presented. Experimental carbon, nitrogen, fluorine K{alpha} and sulphur, copper L{sub 2,3} x-ray emission spectra are compared with ultraviolet photoemission spectroscopy spectra and deMon density-functional theory calculations of model molecules. We find that the carbon K{alpha} emission is almost identical for P3HT and DH{alpha}4T. This indicates that the electronic structure of the {pi} system is not affected by the presence of the side group. The ratio of emission intensities of the Cu L{sub 2} to Cu L{sub 3} intensities is found to be smaller by a factor of 2 for CuPc and F{sub 16}CuPc than it is for pure metal. This demonstrates the strong covalency in phalocyanines.},
doi = {10.1103/PhysRevB.64.045211},
url = {https://www.osti.gov/biblio/40277188}, journal = {Physical Review B},
issn = {0163-1829},
number = 4,
volume = 64,
place = {United States},
year = {Sun Jul 15 00:00:00 EDT 2001},
month = {Sun Jul 15 00:00:00 EDT 2001}
}