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A density functional theory study of the Au7H n (n =1–10) clusters

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Title: A density functional theory study of the Au7H n (n =1–10) clusters
Authors: Zhang, Meng1, He, Li-Ming1, Zhao, Li-Xia1, Feng, Xiao-Juan1, Cao, Wei2, Luo, You-Hua1 yhluo@ecust.edu.cn
Source: Journal of Molecular Structure: THEOCHEM. Oct2009, Vol. 911 Issue 1-3, p65-69. 5p.
Subjects: Metal clusters, Gold compounds, Density functionals, Magnetic properties of metals, Electric properties of metals, Hydrogen, Adsorption (Chemistry), Chemical engineering approximation methods
Abstract: Abstract: The geometries, electronic, and magnetic properties of the Au7H n (n =1–10) clusters have been systematically investigated by using relativistic all-electron density functional theory with generalized gradient approximation. It is found that the Au7 on the whole retains its triangle structure after hydrogen atoms adsorption and adsorbing hydrogen atoms can stabilize the Au7 structure. The Au7H7 cluster is much higher stability than the neighboring clusters. The pronounced even–odd alternation of the magnetic moments is observed in the Au7H n systems indicating Au7H n clusters possess tunable magnetic properties by adding even or odd number of H atoms. [Copyright &y& Elsevier]
Copyright of Journal of Molecular Structure: THEOCHEM is the property of Elsevier B.V. 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.)
Database: Engineering Source
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Header DbId: egs
DbLabel: Engineering Source
An: 43870122
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
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  Data: A density functional theory study of the Au<subscript>7</subscript>H <subscript>n</subscript> (n =1–10) clusters
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  Data: <searchLink fieldCode="AR" term="%22Zhang%2C+Meng%22">Zhang, Meng</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22He%2C+Li-Ming%22">He, Li-Ming</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Zhao%2C+Li-Xia%22">Zhao, Li-Xia</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Feng%2C+Xiao-Juan%22">Feng, Xiao-Juan</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Cao%2C+Wei%22">Cao, Wei</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Luo%2C+You-Hua%22">Luo, You-Hua</searchLink><relatesTo>1</relatesTo><i> yhluo@ecust.edu.cn</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Molecular+Structure%3A+THEOCHEM%22">Journal of Molecular Structure: THEOCHEM</searchLink>. Oct2009, Vol. 911 Issue 1-3, p65-69. 5p.
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  Data: <searchLink fieldCode="DE" term="%22Metal+clusters%22">Metal clusters</searchLink><br /><searchLink fieldCode="DE" term="%22Gold+compounds%22">Gold compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functionals%22">Density functionals</searchLink><br /><searchLink fieldCode="DE" term="%22Magnetic+properties+of+metals%22">Magnetic properties of metals</searchLink><br /><searchLink fieldCode="DE" term="%22Electric+properties+of+metals%22">Electric properties of metals</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrogen%22">Hydrogen</searchLink><br /><searchLink fieldCode="DE" term="%22Adsorption+%28Chemistry%29%22">Adsorption (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+engineering+approximation+methods%22">Chemical engineering approximation methods</searchLink>
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  Label: Abstract
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  Data: Abstract: The geometries, electronic, and magnetic properties of the Au7H n (n =1–10) clusters have been systematically investigated by using relativistic all-electron density functional theory with generalized gradient approximation. It is found that the Au7 on the whole retains its triangle structure after hydrogen atoms adsorption and adsorbing hydrogen atoms can stabilize the Au7 structure. The Au7H7 cluster is much higher stability than the neighboring clusters. The pronounced even–odd alternation of the magnetic moments is observed in the Au7H n systems indicating Au7H n clusters possess tunable magnetic properties by adding even or odd number of H atoms. [Copyright &y& Elsevier]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Molecular Structure: THEOCHEM is the property of Elsevier B.V. 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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      – Type: doi
        Value: 10.1016/j.theochem.2009.06.041
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      – Code: eng
        Text: English
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        PageCount: 5
        StartPage: 65
    Subjects:
      – SubjectFull: Metal clusters
        Type: general
      – SubjectFull: Gold compounds
        Type: general
      – SubjectFull: Density functionals
        Type: general
      – SubjectFull: Magnetic properties of metals
        Type: general
      – SubjectFull: Electric properties of metals
        Type: general
      – SubjectFull: Hydrogen
        Type: general
      – SubjectFull: Adsorption (Chemistry)
        Type: general
      – SubjectFull: Chemical engineering approximation methods
        Type: general
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      – TitleFull: A density functional theory study of the Au7H n (n =1–10) clusters
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            NameFull: Zhang, Meng
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              Text: Oct2009
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              Y: 2009
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