Theory of zwitterionic molecular-based organic magnets

William A. Shelton; Edoardo Apr; Bobby G. Sumpter; Aldilene Saraiva-Souza; Antonio G. Souza Filho; Jordan Del Nero; Vincent Meunier

doi:10.1016/j.cplett.2011.06.028

Theory of zwitterionic molecular-based organic magnets

William A. Shelton, Edoardo Apr, Bobby G. Sumpter, Aldilene Saraiva-Souza, Antonio G. Souza Filho, Jordan Del Nero, Vincent Meunier

Center for Nanophase Matls Sciences

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

Abstract

We describe a class of organic molecular magnets based on zwitterionic molecules (betaine derivatives) possessing donor, π bridge, and acceptor groups. Using extensive electronic structure calculations we show the electronic ground-state in these systems is magnetic. In addition, we show that the large energy differences computed for the various magnetic states indicate a high Neel temperature. The quantum mechanical nature of the magnetic properties originates from the conjugated π bridge (only p electrons) in cooperation with the molecular donor-acceptor character. The exchange interactions between electron spin are strong, local, and independent on the length of the π bridge.

Original language	English
Pages (from-to)	294-298
Number of pages	5
Journal	Chemical Physics Letters
Volume	511
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2011.06.028
State	Published - Aug 5 2011

Funding

This research was supported in part by the Division of Materials Science and Engineering, US Department of Energy and the Center for Nanophase Materials Sciences (CNMS) , sponsored by the Division of Scientific User Facilities, US Department of Energy . AS-S is grateful a CNPq fellowship. AGSF acknowledges the FUNCAP and CNPq agencies. AGSF and JDN acknowledge the Rede Nanotubos de Carbono/CNPq and the FAPESPA agency.

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title = "Theory of zwitterionic molecular-based organic magnets",

abstract = "We describe a class of organic molecular magnets based on zwitterionic molecules (betaine derivatives) possessing donor, π bridge, and acceptor groups. Using extensive electronic structure calculations we show the electronic ground-state in these systems is magnetic. In addition, we show that the large energy differences computed for the various magnetic states indicate a high Neel temperature. The quantum mechanical nature of the magnetic properties originates from the conjugated π bridge (only p electrons) in cooperation with the molecular donor-acceptor character. The exchange interactions between electron spin are strong, local, and independent on the length of the π bridge.",

author = "Shelton, \{William A.\} and Edoardo Apr and Sumpter, \{Bobby G.\} and Aldilene Saraiva-Souza and \{Souza Filho\}, \{Antonio G.\} and Nero, \{Jordan Del\} and Vincent Meunier",

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AU - Shelton, William A.

AU - Apr, Edoardo

AU - Sumpter, Bobby G.

AU - Saraiva-Souza, Aldilene

AU - Souza Filho, Antonio G.

AU - Nero, Jordan Del

AU - Meunier, Vincent

PY - 2011/8/5

Y1 - 2011/8/5

N2 - We describe a class of organic molecular magnets based on zwitterionic molecules (betaine derivatives) possessing donor, π bridge, and acceptor groups. Using extensive electronic structure calculations we show the electronic ground-state in these systems is magnetic. In addition, we show that the large energy differences computed for the various magnetic states indicate a high Neel temperature. The quantum mechanical nature of the magnetic properties originates from the conjugated π bridge (only p electrons) in cooperation with the molecular donor-acceptor character. The exchange interactions between electron spin are strong, local, and independent on the length of the π bridge.

AB - We describe a class of organic molecular magnets based on zwitterionic molecules (betaine derivatives) possessing donor, π bridge, and acceptor groups. Using extensive electronic structure calculations we show the electronic ground-state in these systems is magnetic. In addition, we show that the large energy differences computed for the various magnetic states indicate a high Neel temperature. The quantum mechanical nature of the magnetic properties originates from the conjugated π bridge (only p electrons) in cooperation with the molecular donor-acceptor character. The exchange interactions between electron spin are strong, local, and independent on the length of the π bridge.

UR - https://www.scopus.com/pages/publications/79960925331

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DO - 10.1016/j.cplett.2011.06.028

M3 - Article

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VL - 511

SP - 294

EP - 298

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Theory of zwitterionic molecular-based organic magnets

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