期刊
CHEMICAL PHYSICS LETTERS
卷 779, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.cplett.2021.138884
关键词
Metallic clusters; Magnetic moment; Superatom; Born-Oppenheimer; Molecular Dynamics
资金
- PIDi-UTEM [SCC-PIDi-UTEM FONDEQUIP-EQM180180]
- Mexican Network of Theoretical Physical Chemistry (RedFQT)
The study investigated the structural, energetic, and magnetic properties of lithium clusters doped with yttrium using Born-Oppenheimer molecular dynamics under the Density Functional Theory framework. The Li12Y system was identified as a new superatom with icosahedral geometry and high magnetic moment. The study also explored the dependence between magnetic properties and temperature in the context of classical Boltzmann distribution.
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据