Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
Letters (Selected Paper)
Geometric and Electronic Structures of Acene Crystals: A van der Waals Density Functional Theory Study
Ryota MIYAZAKIIkutaro HAMADA
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2019 Volume 18 Issue 5 Pages 205-207

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Abstract

We demonstrate that accurate prediction of the crystal structures of anthracene and its derivatives is possible with the van der Waals density functional. Based on the calculated crystal structures, we investigate their electronic structures and discuss the correlation between crystal structure/molecular configuration and the electronic structure, in particular, the dispersion of the bands composed of the highest occupied molecular orbitals, which are important to discuss the charge carrier transport property.

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© 2019 Society of Computer Chemistry, Japan
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