First-principles analysis of the charge transfer in the NMP-TCNQ molecular metal and (NMP)x(Phen)1-xTCNQ solid solutions

Autor:	Alemany i Cahner, Pere, Canadell, Enric, 1950, Pouget, Jean-Paul
Jazyk:	angličtina
Rok vydání:	2016
Předmět:	Electronic structure Organic conductors Teoria del funcional de densitat Conductors orgànics Estructura electrònica Density functionals
Zdroj:	Dipòsit Digital de la UB Universidad de Barcelona
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::57e1235cba7a419a54f7a4524e1320c1 http://hdl.handle.net/2445/184466 Zobrazit plný text záznamu