2026-04-17T07:32:43Zhttps://recercat.cat/oai/requestoai:recercat.cat:2445/1844662025-12-04T20:59:02Zcom_2072_1057col_2072_478796col_2072_478917
RECERCAT
author
Alemany i Cahner, Pere
author
Canadell, Enric, 1950-
author
Pouget, Jean-Paul
2022-03-28T17:16:22Z2022-03-28T17:16:22Z2016-02-222022-03-28T17:16:23Z
A first-principles DFT study of the electronic structure of the two-chain molecular conductor NMP-TCNQ is reported. It is shown that the charge transfer occurring in this salt is not 1 but 2/3, finally settling the debate concerning the real charge transfer in this molecular metal. These calculations also lead to a simple rationalization of the three different regimes of 2kF and 4kF CDW instabilities occurring in the solid solutions (NMP)x(Phen)1−xTCNQ.
(c) Europhysics Letters Association (EPLA), 2016 info:eu-repo/semantics/openAccess
Estructura electrònica
Teoria del funcional de densitat
Conductors orgànics
Electronic structure
Density functionals
Organic conductors
First-principles analysis of the charge transfer in the NMP-TCNQ molecular metal and (NMP)x(Phen)1-xTCNQ solid solutions
info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion