Reference : Understanding the Structure and Electronic Properties of Molecular Crystals Under Pre...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/10993/25676
Understanding the Structure and Electronic Properties of Molecular Crystals Under Pressure: Application of Dispersion Corrected DFT to Oligoacenes
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Schatschneider, Bohdan [The Pennsylvania State University, Fayette-The Eberly Campus, 2201 University Dr, Lemont Furnace, Pennsylvania 15456, United States]
Monaco, Stephen [The Pennsylvania State University, Fayette-The Eberly Campus, 2201 University Dr, Lemont Furnace, Pennsylvania 15456, United States]
Tkatchenko, Alexandre mailto [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany]
Liang, Jian-Jie [Accelrys Inc., 10188 Telesis Court, Suite 100, San Diego, California 92121, United States]
2013
JOURNAL OF PHYSICAL CHEMISTRY A
AMER CHEMICAL SOC
117
34
8323-8331
Yes (verified by ORBilu)
International
1089-5639
1155 16TH ST, NW, WASHINGTON, DC 20036 USA
[en] Oligoacenes form a fundamental class of polycyclic aromatic hydrocarbons (PAR) 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.
http://hdl.handle.net/10993/25676
10.1021/jp406573n
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