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- Title
A density functional theory approach to the magnetic properties of a coupled single-molecule magnet (Mn<sub>7</sub>)<sub>2</sub> complex - An entangled qubit pair candidate.
- Authors
Gómez-Coca, Silvia; Ruiz, Eliseo
- Abstract
The exchange coupling constants of a Mn14 complex constituted by two weakly coupled Mn7 moieties were calculated using two different density functional theory (DFT) approaches: the Perdew-Burke-Ernzerhof (PBE) functional with a numerical basis set and the hybrid Becke, three-parameter Lee-Yang-Parr (B3LYP) functional employed with a Gaussian basis set. The sign and relative strength of the exchange coupling constants calculated with both methods were consistent; as expected, the values calculated with the PBE functional were slightly overestimated, as corroborated by comparison with the experimental magnetic susceptibility curve. Both methods gave a ground spin configuration of S = 3/2 for the Mn7 moiety, which was weakly antiferromagnetically coupled with the other Mn7 fragment, leading to an S = 0 ground spin configuration for the entire Mn14 complex.
- Subjects
DENSITY functional theory; MAGNETIC properties; MAGNETS; MOLECULES; MOIETIES (Chemistry); GAUSSIAN basis sets (Quantum mechanics); QUANTUM computing; EXCHANGE interactions (Magnetism)
- Publication
Canadian Journal of Chemistry, 2013, Vol 91, Issue 9, p866
- ISSN
0008-4042
- Publication type
Article
- DOI
10.1139/cjc-2012-0548