Ground state geometries and stability of impurity doped clusters: LinY (n = 9–13). The role of yttrium atom in electronic and magnetic properties

[Display omitted] •Ground state structures were obtained from BOMD and DFT calculations.•The Li12Y system is a new superatom with a high magnetic moment and exchange splitting with icosahedral geometry.•(Li12Y)2 dimer preserves the energetic and magnetic stability.•The Boltzmann distribution shows the dependence between magnetic properties and temperature. A study was carried out to determine the structural, energetic, and magnetic properties of lithium clusters doped with yttrium, including Born − Oppenheimer molecular dynamics under the Density Functional Theory framework. The study considered the ZORA model for the scalar relativistic effects due to the presence of the yttrium atom. The Li12Y system was identified as a new superatom with icosahedral geometry, high magnetic moment, and exchange splitting. The interactions of the sp-Li orbitals with the 4d-Y orbitals are fundamental to understand the effects on the studied properties. The spin density was concentrated over the yttrium atom regardless of the size of the cluster. Furthermore, the energetic integrity of the Li12Y is preserved in the (Li12Y)2 dimer, attesting to its potential as a magnetic building block for nanostructured materials. Additionally, the effect of temperature on the magnetic moment in the context of classical Boltzmann distribution was explored, finding a dependence between magnetic properties and temperature.