Exploring the Structure, Energetic, and Magnetic Properties of Neutral Small Lithium Clusters Doped with Yttrium: Supermagnetic Atom Research | Zendy

Juan Pablo Mojica-Sánchez | Zendy; Roberto FloresMoreno | Zendy; Kayim PinedaUrbina | Zendy; Zeferino GómezSandoval | Zendy

Open Access

Exploring the Structure, Energetic, and Magnetic Properties of Neutral Small Lithium Clusters Doped with Yttrium: Supermagnetic Atom Research

Author(s) -

Juan Pablo Mojica-Sánchez,

Roberto FloresMoreno,

Kayim PinedaUrbina,

Zeferino GómezSandoval

Publication year - 2018

Publication title -

acs omega

Language(s) - English

Resource type - Journals

ISSN - 2470-1343

DOI - 10.1021/acsomega.8b01463

Subject(s) - superatom , yttrium , density functional theory , cluster (spacecraft) , atomic physics , atom (system on chip) , lithium (medication) , doping , atomic orbital , materials science , chemistry , condensed matter physics , physics , computational chemistry , quantum mechanics , medicine , computer science , electron , embedded system , metallurgy , programming language , endocrinology , oxide

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. Li 7 Y is a new stable superatom due to its enhanced magnetic properties.

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