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

[Image: see text] 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’ fu...

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Autores principales: Mojica-Sánchez, Juan Pablo, Flores-Moreno, Roberto, Pineda-Urbina, Kayim, Gómez-Sandoval, Zeferino
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6645110/
https://www.ncbi.nlm.nih.gov/pubmed/31459233
http://dx.doi.org/10.1021/acsomega.8b01463
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author Mojica-Sánchez, Juan Pablo
Flores-Moreno, Roberto
Pineda-Urbina, Kayim
Gómez-Sandoval, Zeferino
author_facet Mojica-Sánchez, Juan Pablo
Flores-Moreno, Roberto
Pineda-Urbina, Kayim
Gómez-Sandoval, Zeferino
author_sort Mojica-Sánchez, Juan Pablo
collection PubMed
description [Image: see text] 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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spelling pubmed-66451102019-08-27 Exploring the Structure, Energetic, and Magnetic Properties of Neutral Small Lithium Clusters Doped with Yttrium: Supermagnetic Atom Research Mojica-Sánchez, Juan Pablo Flores-Moreno, Roberto Pineda-Urbina, Kayim Gómez-Sandoval, Zeferino ACS Omega [Image: see text] 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. American Chemical Society 2018-09-14 /pmc/articles/PMC6645110/ /pubmed/31459233 http://dx.doi.org/10.1021/acsomega.8b01463 Text en Copyright © 2018 American Chemical Society This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
spellingShingle Mojica-Sánchez, Juan Pablo
Flores-Moreno, Roberto
Pineda-Urbina, Kayim
Gómez-Sandoval, Zeferino
Exploring the Structure, Energetic, and Magnetic Properties of Neutral Small Lithium Clusters Doped with Yttrium: Supermagnetic Atom Research
title Exploring the Structure, Energetic, and Magnetic Properties of Neutral Small Lithium Clusters Doped with Yttrium: Supermagnetic Atom Research
title_full Exploring the Structure, Energetic, and Magnetic Properties of Neutral Small Lithium Clusters Doped with Yttrium: Supermagnetic Atom Research
title_fullStr Exploring the Structure, Energetic, and Magnetic Properties of Neutral Small Lithium Clusters Doped with Yttrium: Supermagnetic Atom Research
title_full_unstemmed Exploring the Structure, Energetic, and Magnetic Properties of Neutral Small Lithium Clusters Doped with Yttrium: Supermagnetic Atom Research
title_short Exploring the Structure, Energetic, and Magnetic Properties of Neutral Small Lithium Clusters Doped with Yttrium: Supermagnetic Atom Research
title_sort exploring the structure, energetic, and magnetic properties of neutral small lithium clusters doped with yttrium: supermagnetic atom research
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6645110/
https://www.ncbi.nlm.nih.gov/pubmed/31459233
http://dx.doi.org/10.1021/acsomega.8b01463
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