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.

Funders	Funder number
Center for Nanophase Materials Sciences
Division of Materials Science and Engineering
Division of Scientific User Facilities
US Department of Energy
Conselho Nacional de Desenvolvimento Científico e Tecnológico
Fundação Cearense de Apoio ao Desenvolvimento Científico e Tecnológico

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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.",

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AU - Apr, Edoardo

AU - Sumpter, Bobby G.

AU - Saraiva-Souza, Aldilene

AU - Souza Filho, Antonio G.

AU - Nero, Jordan Del

AU - Meunier, Vincent

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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.

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JO - Chemical Physics Letters

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Theory of zwitterionic molecular-based organic magnets

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