College Park, Maryland      June 6 - 10 , 2004

MP5: Fundamental Tests of Ab Initio methods on Organic based Charge Transfer Crystals using Inelastic Neutron Scattering Spectroscopy

J.A. Ciezak (Syracuse University, Dept of Chemistry, 1-014 CST, Syracuse, NY 13244), C.M. Brown (Dept. Mechanical and Nuclear Engineering, University of Maryland/NIST, Gaithersburg, MD), B.S. Hudson (Syracuse University, Dept of Chemistry, 1-014 CST, Syracuse, NY 13244)

Inelastic neutron scattering (INS) studies of solid-state charge transfer complexes will be presented in combination with ab initio calculations to provide insight into both the molecular properties and the crystalline environment. These crystals undergo electron transfer from a donor to acceptor upon excitation and have relatively unique bonding patterns and structural defects. The donor and acceptor molecules possess electrons that are able to move along the molecular stacks, making them similar to one-dimensional conductors. In addition to their interesting electronic structure, obtaining an accurate DFT description of these complexes has presented considerable challenge in the past. Two charge transfer complexes, TCNQ:Anthracene and TCNE:Naphthalene, will be discussed, in addition to a relatively unique charge transfer complex, which also has hydrogen bonds, Quinhydrone. We will show that DFT calculations can provide an adequate description of isolated complexes of TCNQ:Anthracene and TCNE:Naphthalene. We will also show the potential use of the HCTH/120 functional in conjunction with full periodic boundary conditions to describe Quinhydrone.

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