Band electronic structure of one- and two-dimensional pentacene molecular crystals
(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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https://lup.lub.lu.se/record/330977
- author
- Haddon, RC ; Chi, X ; Itkis, ME ; Anthony, JE ; Eaton, DL ; Siegrist, Theo LU ; Mattheus, CC and Palstra, TTM
- organization
- publishing date
- 2002
- 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 (ACS)
- external identifiers
-
- wos:000177472800042
- scopus:0037158981
- ISSN
- 1520-5207
- DOI
- 10.1021/jp0207937
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Polymer and Materials Chemistry (LTH) (011001041)
- id
- 78302449-50f3-4799-8858-8875abcfdc5a (old id 330977)
- date added to LUP
- 2016-04-01 15:56:35
- date last changed
- 2022-02-05 04:45:35
@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 (ACS)}}, 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}}, doi = {{10.1021/jp0207937}}, volume = {{106}}, year = {{2002}}, }