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

R. C. Haddon*, X. Chi, M. E. Itkis, J. E. Anthony, D. L. Eaton, T. Siegrist, C. C. Mattheus, T. T M Palstra

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

126 Citations (Scopus)


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 Å d-spacing polymorph are noticeably larger than for the 14.5 Å 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.

Original languageEnglish
Pages (from-to)8288-8292
Number of pages5
JournalThe Journal of physical chemistry B
Issue number33
Publication statusPublished - 22 Aug 2002
Externally publishedYes


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