TY - JOUR
T1 - Theory of zwitterionic molecular-based organic magnets
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
N1 - Funding Information:
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.
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.
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U2 - 10.1016/j.cplett.2011.06.028
DO - 10.1016/j.cplett.2011.06.028
M3 - Article
AN - SCOPUS:79960925331
SN - 0009-2614
VL - 511
SP - 294
EP - 298
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -