Weak antiferromagnetic coupling in molecular ring is predicted correctly by density functional theory plus Hubbard U

Journal of Chemical Physics

Volumn 132, Issue 24, 2010, Pages

  Gangopadhyay, Shruba ^a   Masunov, Artëm E ^a   Poalelungi, Eliza ^a,b   Leuenberger, Michael N ^a  

^a UNIVERSITY OF CENTRAL FLORIDA   (United States)

^b ALEXANDRU IOAN CUZA UNIVERSITY OF IASI   (Romania)

Author keywords

[No Author keywords available]

Indexed keywords

ACETATE LIGANDS; ACETATE OXYGEN ATOMS; ANTIFERROMAGNETIC COUPLING; BACK-BONDING; DELOCALIZATIONS; EXPERIMENTAL OBSERVATION; HUBBARD; MAGNETIC CENTERS; MANGANESE COMPLEXES; MOLECULAR MAGNET; MOLECULAR RINGS; MOLECULAR SPINTRONICS; OPTIMIZED GEOMETRIES; QUANTUM COMPUTING; RATIONAL DESIGN; SINGLE-MOLECULE MAGNET; SPIN ALIGNMENT; SPIN DENSITIES; SPIN STATE; SUPEREXCHANGES;

ANTIFERROMAGNETISM; LIGANDS; MAGNETS; MANGANESE; MANGANESE COMPOUNDS; MOLECULAR SPECTROSCOPY; OXYGEN; QUANTUM COMPUTERS; SPIN DYNAMICS;

DENSITY FUNCTIONAL THEORY;

EID: 77954186856     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3421645     Document Type: Article

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