Electronic structures of highly-symmetrical compounds of f elements

A monometallic lanthanide bis(methanediide) single molecule magnet with a large energy barrier and complex spin relaxation behaviour

“…These are the largest U eff barriers reported for any monometallic dysprosium( iii ) complex to date, where a U eff of 481 K was previously the highest found in a Dy-salen-type Schiff base complex, 44 , 45 but fall below 842 K for polymetallic Dy@[Y 4 K 2 O(O t Bu) 12 ], 46 and 938 K for a [Tb(Pc) 2 ] derivative. 47 While Rajaraman and co-workers suggested that the slow magnetic relaxation of [Er(N(SiMe 3 ) 2 ) 3 ] 48 could proceed by the fifth state, 49 the experimental U eff = 122 K seems much more compatible with relaxation via the second state at a spectroscopically-determined 158 K. 50 …”

Unprecedented magnetic relaxation via the fourth excited state in low-coordinate lanthanide single-ion magnets: a theoretical perspective

“…27,28 The computed axial B 0 2 terms are quite high for 1a and 1b compared to their non-axial terms (see ESI, † Table S9). 27,28 The computed axial B 0 2 terms are quite high for 1a and 1b compared to their non-axial terms (see ESI, † Table S9).…”

Exploring the transport properties of equatorially low-coordinated erbium single ion magnets

“…First, we revisit their electronic structure taking advantage of the experimental energy levels and ligand field analysis reported by Amberger and coworkers. 37,38 Then, we simulate a single-molecule break-junction setup by placing each molecule between two gold electrodes. After a full optimization of molecular structures via density functional theory (DFT) calculations, changes in the coordination environment are analyzed in order to evaluate how magnetic anisotropy may change in the nanodevice.…”