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Positron 2D-ACAR in TTF-TCNQ

Published in Journal of Physics and Chemistry of Solids. 1995, vol. 56, no. 12, p. 1955-1956
Abstract We present the first results of a positron two-dimensional angular correlationof annihilation radiation (2D-ACAR) experiment on a typical organic conductor tetrathiofulvalinium tetracyanoquinodimethan (TTF-TCNQ). Although the observed spectrum is relatively smooth, we have succeeded inextracting the anisotropy reflecting the electronic structure of TTF-TCNQ. In order to clarify the origin of the anisotropy, we have performed theoretical simulations. Electron wave functions are expressed as TTF or TCNQ molecular orbitals obtained by self-consistent quantum chemical calculations (GAUSSIAN92) while the positron wave function is calculated by the superposed atom method. The simulated 2D-ACAR spectrum is in reasonable agreement with the experimental one. This implies that the predominant features observed can be interpreted in terms of molecular orbitals.
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ISHIBASHI, Shoji, MANUEL, Alfred-Adrien, HOFFMANN, Ludger. Positron 2D-ACAR in TTF-TCNQ. In: Journal of Physics and Chemistry of Solids, 1995, vol. 56, n° 12, p. 1955-1956. doi: 10.1016/0022-3697(95)00104-2 https://archive-ouverte.unige.ch/unige:114296

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Deposited on : 2019-02-14

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