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2016-02-22

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Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/184466

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

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https://doi.org/10.1209/0295-5075/113/27006

Abstract

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.

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Estructura electrònica, Teoria del funcional de densitat, Conductors orgànics

Subject (English)

Electronic structure, Density functionals, Organic conductors

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Articles publicats en revistes (Ciència dels Materials i Química Física)

Citation

ALEMANY I CAHNER, Pere, CANADELL, Enric and POUGET, Jean-Paul. First-principles analysis of the charge transfer in the NMP-TCNQ molecular metal and (NMP)x(Phen)1-xTCNQ solid solutions. EPL. 2016. Vol. 113, num. 2, pags. 27006-1-27006-6. ISSN 0295-5075. [consulted: 8 of June of 2026]. Available at: https://hdl.handle.net/2445/184466

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