In silico approach towards nanostructuring of dysprosium bis(amide)-alkene based single-ion magnet onto 1D, 2D, and 3D Network
Abstract
Single-ion magnets (SIMs) are promising candidates for molecular spintronics and quantum technologies; however, their integration into functional nanostructures remains a significant challenge. In this work, we present a comprehensive theoretical investigation of a high-performance dysprosium bis(amide)-alkene complex, [Dy{N(SiiPr3)[SiiPr2C(CH3) = CHCH3]}{N(SiiPr3)(SiiPr2Et)}]+ (1), embedded in three distinct environments: a one-dimensional (1D) carbon nanotube (CNT(20,0)), a two-dimensional (2D) Au(111) surface, and the three-dimensional (3D) porous framework MOF-177. By combining periodic density functional theory (pDFT) and CASSCF-SO calculations, we elucidate the influence of dimensionality on SIM behavior across these assemblies. pDFT calculations predict binding energies of -236.5, -109.1, and -68.7 kcal mol-1 for 1@CNT, 1@Au(111), and 1@MOF-177, respectively, while structural analysis reveals that the molecular geometry remains largely preserved upon incorporation. CASSCF-SO results performed on DFT optimized geometry show stabilization of the |±15/2〉 ground state with near-ideal Ising-type anisotropy (gzz ≈ 19.98-19.99) in all cases. The computed ab initio barrier heights (Ucal) are 1564.3, 1525.5, and 1904.9 cm-1 for 1@CNT, 1@MOF-177, and 1@Au(111), respectively, which is close to the Ucal value of 1820.4 cm-1 observed for 1. Notably, deposition of 1 on Au(111) leads to the opening of the ∠N-Dy-N bond angle, increasing the magnetic anisotropy barrier, and…
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