Positron 2D-ACAR in TTF-TCNQ

Article Article scientifique Article Positron 2D-ACAR in TTF-TCNQ eng 1995 author Ishibashi Shoji 507746 author Manuel Alfred-Adrien 24757 author Hoffmann Ludger 22408 1955-1956 10.1016/0022-3697(95)00104-2 0022-3697 http://linkinghub.elsevier.com/retrieve/pii/0022369795001042 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. Dewey 500.2 33 Département de physique de la matière quantique 131 false Journal of Physics and Chemistry of Solids 56 12 e7ff9a83-cec3-4e11-a618-5e6155f6f80e Article (Published version) Restricted 1-s2.0-0022369795001042-main.pdf 194782 application/pdf restrictedAccess Faculté des sciences / Section de physique / Département de physique de la matière quantique

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Positron 2D-ACAR in TTF-TCNQ	Journal of Physics and Chemistry of Solids			1995	403	0

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Ishibashi, Shoji