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Band electronic structure of one- and two-dimensional pentacene molecular crystals

Haddon, RC; Chi, X; Itkis, ME; Anthony, JE; Eaton, DL; Siegrist, Theo LU ; Mattheus, CC and Palstra, TTM (2002) In The Journal of Physical Chemistry Part B 106(33). p.8288-8292
Abstract
We report EHT calculations of the band electronic structure of substituted pentacene derivatives and the polymorphs of the parent compound. The results show that there are wide disparities among the bandwidths and electronic dimensionalities of these compounds. The parent pentacene polymorphs are 2-dimensional in their band electronic structure with moderate dispersions; the bandwidths in the 14.1 Angstrom d-spacing polymorph are noticeably larger than for the 14.5 Angstrom d-spacing polymorph, reported by Campbell. Whereas the parent pentacene polymorphs adopt the well-known herringbone packing, the new, substituted pentacenes are noticeably different in their solid state structures and this is reflected in the band electronic structures.... (More)
We report EHT calculations of the band electronic structure of substituted pentacene derivatives and the polymorphs of the parent compound. The results show that there are wide disparities among the bandwidths and electronic dimensionalities of these compounds. The parent pentacene polymorphs are 2-dimensional in their band electronic structure with moderate dispersions; the bandwidths in the 14.1 Angstrom d-spacing polymorph are noticeably larger than for the 14.5 Angstrom d-spacing polymorph, reported by Campbell. Whereas the parent pentacene polymorphs adopt the well-known herringbone packing, the new, substituted pentacenes are noticeably different in their solid state structures and this is reflected in the band electronic structures. TMS adopts a highly 1-dimensional structure that leads to a large bandwidth along the stacking direction; TIPS also adopts a stacked structure, but because the molecules are laterally interleaved in the fashion of bricks in a wall, this compound is strongly 2-dimensional. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of Physical Chemistry Part B
volume
106
issue
33
pages
8288 - 8292
publisher
The American Chemical Society
external identifiers
  • wos:000177472800042
  • scopus:0037158981
ISSN
1520-5207
DOI
10.1021/jp0207937
language
English
LU publication?
yes
id
78302449-50f3-4799-8858-8875abcfdc5a (old id 330977)
date added to LUP
2007-08-22 15:23:09
date last changed
2017-08-27 05:16:09
@article{78302449-50f3-4799-8858-8875abcfdc5a,
  abstract     = {We report EHT calculations of the band electronic structure of substituted pentacene derivatives and the polymorphs of the parent compound. The results show that there are wide disparities among the bandwidths and electronic dimensionalities of these compounds. The parent pentacene polymorphs are 2-dimensional in their band electronic structure with moderate dispersions; the bandwidths in the 14.1 Angstrom d-spacing polymorph are noticeably larger than for the 14.5 Angstrom d-spacing polymorph, reported by Campbell. Whereas the parent pentacene polymorphs adopt the well-known herringbone packing, the new, substituted pentacenes are noticeably different in their solid state structures and this is reflected in the band electronic structures. TMS adopts a highly 1-dimensional structure that leads to a large bandwidth along the stacking direction; TIPS also adopts a stacked structure, but because the molecules are laterally interleaved in the fashion of bricks in a wall, this compound is strongly 2-dimensional.},
  author       = {Haddon, RC and Chi, X and Itkis, ME and Anthony, JE and Eaton, DL and Siegrist, Theo and Mattheus, CC and Palstra, TTM},
  issn         = {1520-5207},
  language     = {eng},
  number       = {33},
  pages        = {8288--8292},
  publisher    = {The American Chemical Society},
  series       = {The Journal of Physical Chemistry Part B},
  title        = {Band electronic structure of one- and two-dimensional pentacene molecular crystals},
  url          = {http://dx.doi.org/10.1021/jp0207937},
  volume       = {106},
  year         = {2002},
}