de.mpg.escidoc.pubman.appbase.FacesBean
English
 
Help Guide Disclaimer Contact us Login
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

Understanding the Structure and Electronic Properties of Molecular Crystals under Pressure: Application of Dispersion Corrected DFT to Oligoacenes

MPS-Authors
http://pubman.mpdl.mpg.de/cone/persons/resource/persons22175

Tkatchenko,  Alexandre
Theory, Fritz Haber Institute, Max Planck Society;

Locator
There are no locators available
Fulltext (public)
There are no public fulltexts available
Supplementary Material (public)
There is no public supplementary material available
Citation

Schatschneider, B., Monaco, S., Tkatchenko, A., & Liang, J.-J. (2013). Understanding the Structure and Electronic Properties of Molecular Crystals under Pressure: Application of Dispersion Corrected DFT to Oligoacenes. The Journal of Physical Chemistry A, 117(34), 8323-8331. doi:10.1021/jp406573n.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0014-1A91-5
Abstract
Oligoacenes form a fundamental class of polycyclic aromatic hydrocarbons (PAH) which have been extensively explored for use as organic (semi) conductors in the bulk phase and thin films. For this reason it is important to understand their electronic properties in the condensed phase. In this investigation, we use density functional theory with Tkatchenko-Scheffler dispersion correction to explore several crystalline oligoacenes (naphthalene, anthracene, tetracene, and pentacene) under pressures up to 25 GPa in an effort to uncover unique electronic/optical properties. Excellent agreement with experiment is achieved for the pressure dependence of the crystal structure unit cell parameters, densities, and intermolecular close contacts. The pressure dependence of the band gaps is investigated as well as the pressure induced phase transition of tetracene using both generalized gradient approximated and hybrid functionals. It is concluded that none of the oligoacenes investigated become conducting under elevated pressures, assuming that the molecular identity of the system is maintained.