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A density functional theory study on size-dependent structures, stabilities, and electronic properties of bimetallic MnAgm (M=Na, Li; n + m ≤ 7) clusters.

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Title: A density functional theory study on size-dependent structures, stabilities, and electronic properties of bimetallic MnAgm (M=Na, Li; n + m ≤ 7) clusters.
Authors: Sun Hao-Ran1, Kuang Xiao-Yu1 scu_kuang@163.com, Li Yan-Fang1, Shao Peng1, Zhao Ya-Ru1
Source: Chinese Physics B. Aug2012, Vol. 21 Issue 8, p1-9. 9p.
Subjects: Manganese, Density functionals, Molecular orbitals, Band gaps, Chemical stability, Chemical structure, Electric properties
Abstract: The equilibrium geometries, relative stabilities, and electronic properties of MnAgm (M=Na, Li; n + m ≤ 7)as well as pure Agn, Nan, Lin (n ≤ 7) clusters are systematically investigated by means of the density functional theory. The optimized geometries reveal that for 2 ≤ n ≤ 7, there are significant similarities in geometry among pure Agn, Nan, and Lin clusters, and the transitions from planar to three-dimensional configurations occur at n = 7, 7, and 6, respectively. In contrast, the first three-dimensional (3D) structures are observed at n + m = 5 for both NanAgm and LinAgm clusters. When n + m ≥ 5, a striking feature is that the trigonal bipyramid becomes the main subunit of LinAgm. Furthermore, dramatic odd-even alternative behaviours are obtained in the fragmentation energies, secondorder difference energies, highest occupied and lowest unoccupied molecular orbital energy gaps, and chemical hardness for both pure and doped clusters. The analytic results exhibit that clusters with an even electronic configuration (2, 4, 6) possess the weakest chemical reactivity and more enhanced stability. [ABSTRACT FROM AUTHOR]
Copyright of Chinese Physics B is the property of IOP Publishing 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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  Data: A density functional theory study on size-dependent structures, stabilities, and electronic properties of bimetallic M<subscript>n</subscript>Ag<subscript>m</subscript> (M=Na, Li; n + m ≤ 7) clusters.
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  Data: <searchLink fieldCode="JN" term="%22Chinese+Physics+B%22">Chinese Physics B</searchLink>. Aug2012, Vol. 21 Issue 8, p1-9. 9p.
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  Data: <searchLink fieldCode="DE" term="%22Manganese%22">Manganese</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functionals%22">Density functionals</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+orbitals%22">Molecular orbitals</searchLink><br /><searchLink fieldCode="DE" term="%22Band+gaps%22">Band gaps</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+stability%22">Chemical stability</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+structure%22">Chemical structure</searchLink><br /><searchLink fieldCode="DE" term="%22Electric+properties%22">Electric properties</searchLink>
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  Data: The equilibrium geometries, relative stabilities, and electronic properties of MnAgm (M=Na, Li; n + m ≤ 7)as well as pure Agn, Nan, Lin (n ≤ 7) clusters are systematically investigated by means of the density functional theory. The optimized geometries reveal that for 2 ≤ n ≤ 7, there are significant similarities in geometry among pure Agn, Nan, and Lin clusters, and the transitions from planar to three-dimensional configurations occur at n = 7, 7, and 6, respectively. In contrast, the first three-dimensional (3D) structures are observed at n + m = 5 for both NanAgm and LinAgm clusters. When n + m ≥ 5, a striking feature is that the trigonal bipyramid becomes the main subunit of LinAgm. Furthermore, dramatic odd-even alternative behaviours are obtained in the fragmentation energies, secondorder difference energies, highest occupied and lowest unoccupied molecular orbital energy gaps, and chemical hardness for both pure and doped clusters. The analytic results exhibit that clusters with an even electronic configuration (2, 4, 6) possess the weakest chemical reactivity and more enhanced stability. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
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  Data: <i>Copyright of Chinese Physics B is the property of IOP Publishing 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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        Value: 10.1088/1674-1056/21/8/083601
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        Text: English
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      – SubjectFull: Manganese
        Type: general
      – SubjectFull: Density functionals
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      – SubjectFull: Molecular orbitals
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      – SubjectFull: Band gaps
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      – SubjectFull: Chemical stability
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      – SubjectFull: Chemical structure
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      – SubjectFull: Electric properties
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      – TitleFull: A density functional theory study on size-dependent structures, stabilities, and electronic properties of bimetallic MnAgm (M=Na, Li; n + m ≤ 7) clusters.
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            NameFull: Sun Hao-Ran
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              Text: Aug2012
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