Mojica-Sánchez Juan Pablo, Flores-Moreno Roberto, Pineda-Urbina Kayim, Gómez-Sandoval Zeferino
Facultad de Ciencias Químicas, Universidad de Colima, Carretera Colima-Coquimatlán km 9, Coquimatlán, Colima Col. C.P. 28400, México.
Departamento de Química, Grupo de Estructura de la Materia, Universidad Guadalajara, Blvd. Marcelino García Barragán 1421, Guadalajara, Jalisco C.P. 44430, México.
ACS Omega. 2018 Sep 14;3(9):11252-11261. doi: 10.1021/acsomega.8b01463. eCollection 2018 Sep 30.
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. LiY is a new stable superatom due to its enhanced magnetic properties.
基于磁性和能量稳定性标准进行了密度泛函理论计算，以研究一系列钇掺杂的锂中性团簇。采用相对论近似来恰当地描述给定团簇基态的能量和多重性。4d-Y原子轨道与sp-Li态的相互作用在所选体系的磁性和能量行为中起着重要作用。无论团簇大小如何，自旋密度都集中在钇原子上。LiY因其增强的磁性而成为一种新的稳定超原子。
