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Updated: Jan 20, 2026
Atomic Structure: Protons, Neutrons and Electrons
Exploring the Structure, Energetic, and Magnetic Properties of Neutral Small Lithium Clusters Doped with Yttrium:
Juan Pablo Mojica-Sánchez1, Roberto Flores-Moreno2, Kayim Pineda-Urbina1
1Facultad de Ciencias Químicas, Universidad de Colima, Carretera Colima-Coquimatlán km 9, Coquimatlán, Colima Col. C.P. 28400, México.
Abstract:
Density functional theory calculations based on magnetic and energetic stability criteria were performed to study a series of yttrium-doped lithium neutral clusters. A relativistic approximation was employed to properly describe the energy and multiplicity of the given clusters' fundamental states. The interaction of the 4d-Y atomic orbitals with the sp-Li states had an important role in the magnetic and energetic behavior of the selected systems. The spin density was concentrated over the yttrium atom regardless of the size of the cluster. Li7Y is a new stable superatom due to its enhanced magnetic properties.
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