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Thermal Stability of Cun (n=7-22) Clusters Studied by Ab Initio Molecular Dynamics Simulations.

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Title: Thermal Stability of Cun (n=7-22) Clusters Studied by Ab Initio Molecular Dynamics Simulations.
Authors: Yang, Xiaodong1 (AUTHOR) 17655991523@163.com, Xu, Wenhao2 (AUTHOR), Chen, Zhaoxiang2 (AUTHOR), Zuo, ZhengWei1 (AUTHOR), Li, Haisheng1,3 (AUTHOR) lhs454@163.com
Source: Journal of Cluster Science. Jul2026, Vol. 37 Issue 4, p1-10. 10p.
Subjects: Thermal stability, Copper clusters, Orbital hybridization, Bond strengths, Molecular dynamics, Polyhedra, Molecular shapes
Abstract: With the extensive application of Cu clusters, the geometric structures of Cu clusters have attracted much attention. By using the CALYPSO approach followed by first-principles calculations at 0 K, we confirm that the ground states (GS) of Cun (n=7-22) are composed of pentagonal bipyramid Cu7, but Cu13 (GS) is not a regular icosahedron (Ih). Further study demonstrates that the GS usually have higher sd hybridization index (Hsd), shorter average bond length and stronger bonding than that of the Ih growth modes. Considering that experiments are carried out at finite temperature, it is exceedingly necessary to systematically study their thermal stability. By tracing the characteristic bond, ab initio molecular dynamics (MD) simulations show that the relative thermal stability of the GS is usually higher than that of the Ih growth modes, except for relatively regular icosahedral structures of Cu13, Cu18 and Cu19. Besides, the calculation results also show that different temperatures correspond to different stable structures. Our study shows that the thermal stability concept in theoretical calculations is also a key factor to explain the experimental observations on cluster science. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Cluster Science is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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DbLabel: Engineering Source
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PubTypeId: academicJournal
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  Data: Thermal Stability of Cu<subscript>n</subscript> (n=7-22) Clusters Studied by Ab Initio Molecular Dynamics Simulations.
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  Data: <searchLink fieldCode="AR" term="%22Yang%2C+Xiaodong%22">Yang, Xiaodong</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> 17655991523@163.com</i><br /><searchLink fieldCode="AR" term="%22Xu%2C+Wenhao%22">Xu, Wenhao</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Chen%2C+Zhaoxiang%22">Chen, Zhaoxiang</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zuo%2C+ZhengWei%22">Zuo, ZhengWei</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Li%2C+Haisheng%22">Li, Haisheng</searchLink><relatesTo>1,3</relatesTo> (AUTHOR)<i> lhs454@163.com</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Cluster+Science%22">Journal of Cluster Science</searchLink>. Jul2026, Vol. 37 Issue 4, p1-10. 10p.
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  Data: <searchLink fieldCode="DE" term="%22Thermal+stability%22">Thermal stability</searchLink><br /><searchLink fieldCode="DE" term="%22Copper+clusters%22">Copper clusters</searchLink><br /><searchLink fieldCode="DE" term="%22Orbital+hybridization%22">Orbital hybridization</searchLink><br /><searchLink fieldCode="DE" term="%22Bond+strengths%22">Bond strengths</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Polyhedra%22">Polyhedra</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+shapes%22">Molecular shapes</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: With the extensive application of Cu clusters, the geometric structures of Cu clusters have attracted much attention. By using the CALYPSO approach followed by first-principles calculations at 0 K, we confirm that the ground states (GS) of Cun (n=7-22) are composed of pentagonal bipyramid Cu7, but Cu13 (GS) is not a regular icosahedron (Ih). Further study demonstrates that the GS usually have higher sd hybridization index (Hsd), shorter average bond length and stronger bonding than that of the Ih growth modes. Considering that experiments are carried out at finite temperature, it is exceedingly necessary to systematically study their thermal stability. By tracing the characteristic bond, ab initio molecular dynamics (MD) simulations show that the relative thermal stability of the GS is usually higher than that of the Ih growth modes, except for relatively regular icosahedral structures of Cu13, Cu18 and Cu19. Besides, the calculation results also show that different temperatures correspond to different stable structures. Our study shows that the thermal stability concept in theoretical calculations is also a key factor to explain the experimental observations on cluster science. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Cluster Science is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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        Value: 10.1007/s10876-026-03039-6
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      – Code: eng
        Text: English
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        PageCount: 10
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    Subjects:
      – SubjectFull: Thermal stability
        Type: general
      – SubjectFull: Copper clusters
        Type: general
      – SubjectFull: Orbital hybridization
        Type: general
      – SubjectFull: Bond strengths
        Type: general
      – SubjectFull: Molecular dynamics
        Type: general
      – SubjectFull: Polyhedra
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      – SubjectFull: Molecular shapes
        Type: general
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      – TitleFull: Thermal Stability of Cun (n=7-22) Clusters Studied by Ab Initio Molecular Dynamics Simulations.
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          Name:
            NameFull: Yang, Xiaodong
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            NameFull: Xu, Wenhao
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            NameFull: Chen, Zhaoxiang
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              M: 07
              Text: Jul2026
              Type: published
              Y: 2026
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