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.

中文翻译：

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探索掺钇中性小锂团簇的结构、能量和磁性：超磁原子研究

基于磁和能量稳定性标准的密度泛函理论计算被用来研究一系列钇掺杂的锂中性团簇。采用相对论近似来正确描述给定星团基本状态的能量和多重性。4d-Y 原子轨道与 sp-Li 态的相互作用在所选系统的磁性和能量行为中发挥着重要作用。无论簇的大小如何，自旋密度都集中在钇原子上。Li ₇ Y由于其增强的磁性而成为一种新的稳定超原子。