Print Email Facebook Twitter Potential model for tetrathiafulvalene based on inelastic neutron scattering and Raman spectra Title Potential model for tetrathiafulvalene based on inelastic neutron scattering and Raman spectra Author Burns, G.R. Favier, F. Jones, D.J. Rozière, J. Kearley, G.J. Faculty Applied Sciences Department Radiation, Radionuclides and Reactors Date 2003-09-01 Abstract Tetrathiafulvalene (TTF) is a key molecule in the family of charge-transfer salts of interest for their novel transport properties. The correspondence between transport property and electron-molecular vibration coupling requires that we understand the phonon density of states for these materials. Here we report the results of a low temperature study of neutral TTF using both inelastic neutron scattering spectroscopy and Raman spectroscopy. The new data has been interpreted using the CLIMAX code to calculate the neutron spectral profile which has also been calculated based on a set of force constants derived using Density Functional Theory to calculate the ground state energy of neutral TTF. The two approaches lead to a concordant set of harmonic force constants for the in-plane and out-of-plane normal modes of TTF. Subject organic compoundsneutron diffractioncharge transfer statesphononsRaman spectralattice dynamicsdensity functional theoryground states To reference this document use: http://resolver.tudelft.nl/uuid:c74cf4c6-51fb-4d8b-b88c-2300f025d613 DOI https://doi.org/10.1063/1.1594719 Publisher American Institute of Physics ISSN 0021-9606 Source http://link.aip.org/link/JCPSA6/v119/i9/p4929/s1 Source Journal of Chemical Physics, 119 (9), 2003 Part of collection Institutional Repository Document type journal article Rights (c) 2003 The Author(s); American Institute of Physics Files PDF Kearley_2003.pdf 116.9 KB Close viewer /islandora/object/uuid:c74cf4c6-51fb-4d8b-b88c-2300f025d613/datastream/OBJ/view