Geometries, Stability, Magnetic Behavior and Electronic Properties of Small Pt<sub>x</sub>Sn<sub>y</sub> (x + y ≤ 5) Atomic Clusters

Elisa Marina Sosa Hernandez; Peter Gilbert Alvarado Leyva; John Martin Montejano Carrizales

doi:doi:10.11648/j.reports.20210104.11

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Geometries, Stability, Magnetic Behavior and Electronic Properties of Small Pt_xSn_y (x + y ≤ 5) Atomic Clusters

Elisa Marina Sosa Hernandez, Peter Gilbert Alvarado Leyva, John Martin Montejano Carrizales

Published in Reports (Volume 1, Issue 4)

Received: 15 September 2021 Accepted: 23 December 2021 Published: 29 December 2021

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Abstract

The nanoalloying process has allowed us to the possibility of creating new nanomaterials with new properties and new functionalities, one of the most studied nanoalloys both experimentally and theoretically is PtSn. We report the results of our calculations which were carried out to study the equilibrium structures, stability, magnetism and catalytic activity of small free Pt_xSn_y clusters with x + y ≤ 5, the study was done in the scheme of density functional theory as implemented in SIESTA code in the pseudopotential approach. Our results show that the global minimum structures prefer geometries with high coordination for the atoms, the nanoalloys rich in Sn atoms present a large average bond length and this study reveals a favorable mixing of Pt and Sn atoms, the clusters considered here leaves at least one Pt atom available for chemical reactions; in this regime we found magnetic only in 4 clusters with a ferromagnetic-like order into the nanoalloys. The value of the binding energy per atom increases as the number of Sn atoms decreases in the clusters, the reactivity of the PtSn nanoalloys was studied considering the electron affinity, the ionization potential and the chemical hardness, we found that some clusters with 5 atoms present the lowest value in the chemical hardness making them favorable as catalysts.

Published in	Reports (Volume 1, Issue 4)
DOI	10.11648/j.reports.20210104.11
Page(s)	28-35
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2021. Published by Science Publishing Group

Keywords

DFT Calculations, Vertical Electronic Properties, Magnetic Behavior, Reactivity

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Elisa Marina Sosa Hernandez, Peter Gilbert Alvarado Leyva, John Martin Montejano Carrizales. (2021). Geometries, Stability, Magnetic Behavior and Electronic Properties of Small PtxSny (x + y ≤ 5) Atomic Clusters. Reports, 1(4), 28-35. https://doi.org/10.11648/j.reports.20210104.11

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ACS Style

Elisa Marina Sosa Hernandez; Peter Gilbert Alvarado Leyva; John Martin Montejano Carrizales. Geometries, Stability, Magnetic Behavior and Electronic Properties of Small PtxSny (x + y ≤ 5) Atomic Clusters. Reports. 2021, 1(4), 28-35. doi: 10.11648/j.reports.20210104.11

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AMA Style

Elisa Marina Sosa Hernandez, Peter Gilbert Alvarado Leyva, John Martin Montejano Carrizales. Geometries, Stability, Magnetic Behavior and Electronic Properties of Small PtxSny (x + y ≤ 5) Atomic Clusters. Reports. 2021;1(4):28-35. doi: 10.11648/j.reports.20210104.11

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@article{10.11648/j.reports.20210104.11,
  author = {Elisa Marina Sosa Hernandez and Peter Gilbert Alvarado Leyva and John Martin Montejano Carrizales},
  title = {Geometries, Stability, Magnetic Behavior and Electronic Properties of Small PtxSny (x + y ≤ 5) Atomic Clusters},
  journal = {Reports},
  volume = {1},
  number = {4},
  pages = {28-35},
  doi = {10.11648/j.reports.20210104.11},
  url = {https://doi.org/10.11648/j.reports.20210104.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.reports.20210104.11},
  abstract = {The nanoalloying process has allowed us to the possibility of creating new nanomaterials with new properties and new functionalities, one of the most studied nanoalloys both experimentally and theoretically is PtSn. We report the results of our calculations which were carried out to study the equilibrium structures, stability, magnetism and catalytic activity of small free PtxSny clusters with x + y ≤ 5, the study was done in the scheme of density functional theory as implemented in SIESTA code in the pseudopotential approach. Our results show that the global minimum structures prefer geometries with high coordination for the atoms, the nanoalloys rich in Sn atoms present a large average bond length and this study reveals a favorable mixing of Pt and Sn atoms, the clusters considered here leaves at least one Pt atom available for chemical reactions; in this regime we found magnetic only in 4 clusters with a ferromagnetic-like order into the nanoalloys. The value of the binding energy per atom increases as the number of Sn atoms decreases in the clusters, the reactivity of the PtSn nanoalloys was studied considering the electron affinity, the ionization potential and the chemical hardness, we found that some clusters with 5 atoms present the lowest value in the chemical hardness making them favorable as catalysts.},
 year = {2021}
}

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TY  - JOUR
T1  - Geometries, Stability, Magnetic Behavior and Electronic Properties of Small PtxSny (x + y ≤ 5) Atomic Clusters
AU  - Elisa Marina Sosa Hernandez
AU  - Peter Gilbert Alvarado Leyva
AU  - John Martin Montejano Carrizales
Y1  - 2021/12/29
PY  - 2021
N1  - https://doi.org/10.11648/j.reports.20210104.11
DO  - 10.11648/j.reports.20210104.11
T2  - Reports
JF  - Reports
JO  - Reports
SP  - 28
EP  - 35
PB  - Science Publishing Group
SN  - 2994-7146
UR  - https://doi.org/10.11648/j.reports.20210104.11
AB  - The nanoalloying process has allowed us to the possibility of creating new nanomaterials with new properties and new functionalities, one of the most studied nanoalloys both experimentally and theoretically is PtSn. We report the results of our calculations which were carried out to study the equilibrium structures, stability, magnetism and catalytic activity of small free PtxSny clusters with x + y ≤ 5, the study was done in the scheme of density functional theory as implemented in SIESTA code in the pseudopotential approach. Our results show that the global minimum structures prefer geometries with high coordination for the atoms, the nanoalloys rich in Sn atoms present a large average bond length and this study reveals a favorable mixing of Pt and Sn atoms, the clusters considered here leaves at least one Pt atom available for chemical reactions; in this regime we found magnetic only in 4 clusters with a ferromagnetic-like order into the nanoalloys. The value of the binding energy per atom increases as the number of Sn atoms decreases in the clusters, the reactivity of the PtSn nanoalloys was studied considering the electron affinity, the ionization potential and the chemical hardness, we found that some clusters with 5 atoms present the lowest value in the chemical hardness making them favorable as catalysts.
VL  - 1
IS  - 4
ER  -

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Author Information

Elisa Marina Sosa Hernandez

Faculty of Sciences, Autonomous University of San Luis Potosi, San Luis Potosí, Mexico
Peter Gilbert Alvarado Leyva

Faculty of Sciences, Autonomous University of San Luis Potosi, San Luis Potosí, Mexico
John Martin Montejano Carrizales

Institute of Physics “Manuel Sandoval Vallarta”, Autonomous University of San Luis Potosi, San Luis Potosí, Mexico

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APA Style

Elisa Marina Sosa Hernandez, Peter Gilbert Alvarado Leyva, John Martin Montejano Carrizales. (2021). Geometries, Stability, Magnetic Behavior and Electronic Properties of Small PtxSny (x + y ≤ 5) Atomic Clusters. Reports, 1(4), 28-35. https://doi.org/10.11648/j.reports.20210104.11

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ACS Style

Elisa Marina Sosa Hernandez; Peter Gilbert Alvarado Leyva; John Martin Montejano Carrizales. Geometries, Stability, Magnetic Behavior and Electronic Properties of Small PtxSny (x + y ≤ 5) Atomic Clusters. Reports. 2021, 1(4), 28-35. doi: 10.11648/j.reports.20210104.11

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AMA Style

Elisa Marina Sosa Hernandez, Peter Gilbert Alvarado Leyva, John Martin Montejano Carrizales. Geometries, Stability, Magnetic Behavior and Electronic Properties of Small PtxSny (x + y ≤ 5) Atomic Clusters. Reports. 2021;1(4):28-35. doi: 10.11648/j.reports.20210104.11

Copy | Download

@article{10.11648/j.reports.20210104.11,
  author = {Elisa Marina Sosa Hernandez and Peter Gilbert Alvarado Leyva and John Martin Montejano Carrizales},
  title = {Geometries, Stability, Magnetic Behavior and Electronic Properties of Small PtxSny (x + y ≤ 5) Atomic Clusters},
  journal = {Reports},
  volume = {1},
  number = {4},
  pages = {28-35},
  doi = {10.11648/j.reports.20210104.11},
  url = {https://doi.org/10.11648/j.reports.20210104.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.reports.20210104.11},
  abstract = {The nanoalloying process has allowed us to the possibility of creating new nanomaterials with new properties and new functionalities, one of the most studied nanoalloys both experimentally and theoretically is PtSn. We report the results of our calculations which were carried out to study the equilibrium structures, stability, magnetism and catalytic activity of small free PtxSny clusters with x + y ≤ 5, the study was done in the scheme of density functional theory as implemented in SIESTA code in the pseudopotential approach. Our results show that the global minimum structures prefer geometries with high coordination for the atoms, the nanoalloys rich in Sn atoms present a large average bond length and this study reveals a favorable mixing of Pt and Sn atoms, the clusters considered here leaves at least one Pt atom available for chemical reactions; in this regime we found magnetic only in 4 clusters with a ferromagnetic-like order into the nanoalloys. The value of the binding energy per atom increases as the number of Sn atoms decreases in the clusters, the reactivity of the PtSn nanoalloys was studied considering the electron affinity, the ionization potential and the chemical hardness, we found that some clusters with 5 atoms present the lowest value in the chemical hardness making them favorable as catalysts.},
 year = {2021}
}

Copy | Download

TY  - JOUR
T1  - Geometries, Stability, Magnetic Behavior and Electronic Properties of Small PtxSny (x + y ≤ 5) Atomic Clusters
AU  - Elisa Marina Sosa Hernandez
AU  - Peter Gilbert Alvarado Leyva
AU  - John Martin Montejano Carrizales
Y1  - 2021/12/29
PY  - 2021
N1  - https://doi.org/10.11648/j.reports.20210104.11
DO  - 10.11648/j.reports.20210104.11
T2  - Reports
JF  - Reports
JO  - Reports
SP  - 28
EP  - 35
PB  - Science Publishing Group
SN  - 2994-7146
UR  - https://doi.org/10.11648/j.reports.20210104.11
AB  - The nanoalloying process has allowed us to the possibility of creating new nanomaterials with new properties and new functionalities, one of the most studied nanoalloys both experimentally and theoretically is PtSn. We report the results of our calculations which were carried out to study the equilibrium structures, stability, magnetism and catalytic activity of small free PtxSny clusters with x + y ≤ 5, the study was done in the scheme of density functional theory as implemented in SIESTA code in the pseudopotential approach. Our results show that the global minimum structures prefer geometries with high coordination for the atoms, the nanoalloys rich in Sn atoms present a large average bond length and this study reveals a favorable mixing of Pt and Sn atoms, the clusters considered here leaves at least one Pt atom available for chemical reactions; in this regime we found magnetic only in 4 clusters with a ferromagnetic-like order into the nanoalloys. The value of the binding energy per atom increases as the number of Sn atoms decreases in the clusters, the reactivity of the PtSn nanoalloys was studied considering the electron affinity, the ionization potential and the chemical hardness, we found that some clusters with 5 atoms present the lowest value in the chemical hardness making them favorable as catalysts.
VL  - 1
IS  - 4
ER  -

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