High magnetic moments on binary yttrium-alkali superatoms

Exploring the Structure, Energetic, and Magnetic Properties of Neutral Small Lithium Clusters Doped with Yttrium: Supermagnetic Atom Research

“…There are reports for yttrium-doped alkaline metal clusters of general formula M n Y (M = Na, K, Rb, and Cs) where the same trend is observed. 67 The isomers have a similar molecular structure, the state of minimal energy is found on the doublet potential energy surface. The second most stable isomer is found with a spin multiplicity of four with a relative energy of 0.106 eV and the isomer with the least energetic stability is found with a spin multiplicity of six with a relative energy of 0.720 eV.…”

“…Variation in exchange splitting with respect to the number of lithium atoms in Li n Y clusters, n = 1–8. The exchange splitting of the Y atom is given as ref (67). …”

“…These reports have previously been identified as the origin of the magnetism of similar clusters. 67 The fact that this system is found on the quintet PES decreases the d-Y and sp-Li overlap, stabilizing the 1P orbitals and increases the exchange splitting, promoting higher magnetic states. The last metallic cluster analyzed Li 8 Y presents an orbital configuration of 1S 2 1P 6 1D α 2 1D β 1 , 11 valence electrons with a magnetic moment that decreases 3μ B , so the magnetic moment of this system is low.…”

“…70 In a previous study, binary yttrium-alkali superatoms exhibiting outstanding energetic and magnetic properties in large systems were described. 67 In this sense, it is interesting to look for superatom-like properties in smaller systems. For this reason, a study of the structural and energetic properties of yttrium-doped lithium clusters (Li n Y, n = 1–8) was carried out in the present work.…”

Bonding and properties of superatoms. Analogs to atoms and molecules and related concepts from superatomic clusters

“…González‐Ramírez et al, predicted a series of magnetic Superatoms following general principles, accounting for a yttrium doped alkali cluster with high spin magnetic moment. The evaluation of energetic stabilities and electronic configuration of YM n (M = Na, K, Rb, and Cs; n = 9‐13) clusters, determines that YK 12 , YRb 12 , and YCs 12 clusters are particularly promising since they present a compact icosahedral structure (Figure , left) and a high magnetic moment of 5 μB, which is five times more than a single Y atom.…”