A density functional theory approach to the magnetic properties of a coupled single-molecule magnet (Mn-7)(2) complex - An entangled qubit pair candidate

作者：Gomez Coca Silvia; Ruiz Eliseo^*

来源：Canadian Journal of Chemistry, 2013, 91(9): 866-871.

DOI：10.1139/cjc-2012-0548

• single-molecule magnets
• qubits
• density functional calculations
• magnetic properties
• exchange interactions
• polynuclear transition metal complexes
• quantum computing

The exchange coupling constants of a Mn-14 complex constituted by two weakly coupled Mn-7 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 Mn-7 moiety, which was weakly antiferromagnetically coupled with the other Mn-7 fragment, leading to an S = 0 ground spin configuration for the entire Mn-14 complex.

• 出版日期2013-9