Structures and stability of metal-doped GenM (n = 9, 10) clusters

Qin, Wei; Lu, Wen-Cai; Xia, Lin-Hua; Zhao, Li-Zhen; Zang, Qing-Jun; Wang, C. Z.; Ho, K. M.

doi:10.1063/1.4923316

Title: Structures and stability of metal-doped Ge_nM (n = 9, 10) clusters

Abstract

The lowest-energy structures of neutral and cationic Ge _nM (n = 9, 10; M = Si, Li, Mg, Al, Fe, Mn, Pb, Au, Ag, Yb, Pm and Dy) clusters were studied by genetic algorithm (GA) and first-principles calculations. The calculation results show that doping of the metal atoms and Si into Ge₉ and Ge₁₀ clusters is energetically favorable. Most of the metal-doped Ge cluster structures can be viewed as adding or substituting metal atom on the surface of the corresponding ground-state Ge_n clusters. However, the neutral and cationic FeGe_9,10,MnGe_9,10 and Ge₁₀Al are cage-like with the metal atom encapsulated inside. Such cage-like transition metal doped Ge_n clusters are shown to have higher adsorption energy and thermal stability. Our calculation results suggest that Ge_9,10Fe and Ge₉Si would be used as building blocks in cluster-assembled nanomaterials because of their high stabilities.

Authors:

Qin, Wei ^[1]; Lu, Wen-Cai ^[1]; Xia, Lin-Hua ^[1]; Zhao, Li-Zhen ^[1]; Zang, Qing-Jun ^[1]; Wang, C. Z. ^[2]; Ho, K. M. ^[2]

Qingdao Univ. (China)
Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)

Publication Date:: Fri Jun 26 00:00:00 EDT 2015

Research Org.:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1222952

Grant/Contract Number:: 21203105; 21273122; 2014M561885; W-7405-ENG-82

Resource Type:: Accepted Manuscript

Journal Name:: AIP Advances

Additional Journal Information:: Journal Volume: 5; Journal Issue: 6; Journal ID: ISSN 2158-3226

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 77 NANOSCIENCE AND NANOTECHNOLOGY

Citation Formats


                    Qin, Wei, Lu, Wen-Cai, Xia, Lin-Hua, Zhao, Li-Zhen, Zang, Qing-Jun, Wang, C. Z., and Ho, K. M. Structures and stability of metal-doped GenM (n = 9, 10) clusters.  United States: N. p., 2015. 
Web.  doi:10.1063/1.4923316.

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                    Qin, Wei, Lu, Wen-Cai, Xia, Lin-Hua, Zhao, Li-Zhen, Zang, Qing-Jun, Wang, C. Z., & Ho, K. M. Structures and stability of metal-doped GenM (n = 9, 10) clusters.  United States.  https://doi.org/10.1063/1.4923316

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                    Qin, Wei, Lu, Wen-Cai, Xia, Lin-Hua, Zhao, Li-Zhen, Zang, Qing-Jun, Wang, C. Z., and Ho, K. M. Fri .  
"Structures and stability of metal-doped GenM (n = 9, 10) clusters".  United States.  https://doi.org/10.1063/1.4923316.  https://www.osti.gov/servlets/purl/1222952.

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@article{osti_1222952,

  title        = {Structures and stability of metal-doped GenM (n = 9, 10) clusters},

  author       = {Qin, Wei and Lu, Wen-Cai and Xia, Lin-Hua and Zhao, Li-Zhen and Zang, Qing-Jun and Wang, C. Z. and Ho, K. M.},

  abstractNote = {The lowest-energy structures of neutral and cationic Ge nM (n = 9, 10; M = Si, Li, Mg, Al, Fe, Mn, Pb, Au, Ag, Yb, Pm and Dy) clusters were studied by genetic algorithm (GA) and first-principles calculations. The calculation results show that doping of the metal atoms and Si into Ge9 and Ge10 clusters is energetically favorable. Most of the metal-doped Ge cluster structures can be viewed as adding or substituting metal atom on the surface of the corresponding ground-state Gen clusters. However, the neutral and cationic FeGe9,10,MnGe9,10 and Ge10Al are cage-like with the metal atom encapsulated inside. Such cage-like transition metal doped Gen clusters are shown to have higher adsorption energy and thermal stability. Our calculation results suggest that Ge9,10Fe and Ge9Si would be used as building blocks in cluster-assembled nanomaterials because of their high stabilities.},

  doi          = {10.1063/1.4923316},

  journal      = {AIP Advances},

  number       = 6,

  volume       = 5,

  place        = {United States},

  year         = {Fri Jun 26 00:00:00 EDT 2015},

  month        = {Fri Jun 26 00:00:00 EDT 2015}

}

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Works referencing / citing this record:

Insights of the role of shell closing model and NICS in the stability of NbGen (n = 7–18) clusters: a first-principles investigation
journal, August 2018

Triedi, Ravi Kumar; Bandyopadhyay, Debashis
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Title: Structures and stability of metal-doped GenM (n = 9, 10) clusters

Abstract

Citation Formats

Studies of silicon cluster–metal atom compound formation in a supersonic molecular beam journal, October 1987

Formation of Metal-Encapsulating Si Cage Clusters journal, February 2001

Geometric and Electronic Structures of Terbium−Silicon Mixed Clusters (TbSi n ; 6 ≤ n ≤ 16) journal, April 2002

Photoelectron spectroscopy of europium-silicon cluster anions, EuSin− (3⩽n⩽17) journal, August 2008

Anion photoelectron spectroscopy of transition metal- and lanthanide metal-silicon clusters: MSin− (n=6–20) journal, December 2008

Metal-Encapsulated Fullerenelike and Cubic Caged Clusters of Silicon journal, July 2001

Magic behavior of Si 15 M and Si 16 M ( M = Cr , Mo, and W) clusters journal, January 2002

Metal-doped magic clusters of Si, Ge, and Sn: The finding of a magnetic superatom journal, September 2003

Free energy and stiffness of 〈110〉 and 〈010〉 steps on a (001) surface of a cubic lattice: Revival of the solid-on-solid model journal, August 2003

Growth, magic behavior, and electronic and vibrational properties of Cr-doped Si clusters journal, December 2004

Growth behavior of metal-doped silicon clusters Si n M ( M = Ti , Zr , Hf ; n = 8 – 16 ) journal, February 2005

Magic Numbers in Metallo-Inorganic Clusters: Chromium Encapsulated in Silicon Cages journal, June 2002

Stability and magnetic properties of iron atoms encapsulated in Si clusters journal, May 2003

Structural and Electronic Properties of Metal-Encapsulated Silicon Clusters in a Large Size Range journal, March 2003

Electronic structure and ground states of transition metals encapsulated in a Si 12 hexagonal prism cage journal, October 2003

A density functional theory investigation of CrSin (n=1–6) clusters journal, January 2001

Geometric and Electronic Structure of WSiN(N = 1–6, 12) Clusters journal, January 2002

A theoretical investigation on electronic properties and stability of IrSix (x=1–6) clusters journal, January 2003

Smallest Magic Caged Clusters of Si, Ge, Sn, and Pb by Encapsulation of Transition Metal Atom journal, April 2004

New Insights into Applicability of Electron-Counting Rules in Transition Metal Encapsulating Ge Cage Clusters journal, December 2010

Mass spectrometric stability study of binary MSn clusters (S=Si, Ge, Sn, Pb, and M=Cr, Mn, Cu, Zn) journal, May 2006

Unexpected Stability of Al4H6: A Borane Analog? journal, January 2007

Al Cluster Superatoms as Halogens in Polyhalides and as Alkaline Earths in Iodide Salts journal, January 2005

Formation of Al13I-: Evidence for the Superhalogen Character of Al13 journal, April 2004

[Te 2 As 2 ] 2- : A Planar Motif with “Conflicting” Aromaticity journal, January 2008

Assembling crystals from clusters journal, September 1992

Atomic clusters: Building blocks for a class of solids journal, May 1995

Platelike structures of semiconductor clusters Gen (n=40–44) journal, September 2009

Geometric structures of Gen (n=34–39) clusters journal, June 2010

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Comparison of the Growth Patterns of Si n and Ge n Clusters ( n = 25−33) journal, July 2008

Photodissociation of semiconductor positive cluster ions journal, February 1988

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Title: Structures and stability of metal-doped Ge_nM (n = 9, 10) clusters

Studies of silicon cluster–metal atom compound formation in a supersonic molecular beam
journal, October 1987

Formation of Metal-Encapsulating Si Cage Clusters
journal, February 2001

Geometric and Electronic Structures of Terbium−Silicon Mixed Clusters (TbSi _n ; 6 ≤ n ≤ 16)
journal, April 2002

Photoelectron spectroscopy of europium-silicon cluster anions, EuSin− (3⩽n⩽17)
journal, August 2008

Anion photoelectron spectroscopy of transition metal- and lanthanide metal-silicon clusters: MSin− (n=6–20)
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Metal-Encapsulated Fullerenelike and Cubic Caged Clusters of Silicon
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Magic behavior of ${Si}_{15} M$ and ${Si}_{16} M$ $(M = Cr,$ Mo, and W) clusters
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Metal-doped magic clusters of Si, Ge, and Sn: The finding of a magnetic superatom
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Electronic structure and ground states of transition metals encapsulated in a ${Si}_{12}$ hexagonal prism cage
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A density functional theory investigation of CrSin (n=1–6) clusters
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Geometric and Electronic Structure of WSi_N(N = 1–6, 12) Clusters
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A theoretical investigation on electronic properties and stability of IrSix (x=1–6) clusters
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Smallest Magic Caged Clusters of Si, Ge, Sn, and Pb by Encapsulation of Transition Metal Atom
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New Insights into Applicability of Electron-Counting Rules in Transition Metal Encapsulating Ge Cage Clusters
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Mass spectrometric stability study of binary MSn clusters (S=Si, Ge, Sn, Pb, and M=Cr, Mn, Cu, Zn)
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Unexpected Stability of Al4H6: A Borane Analog?
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Al Cluster Superatoms as Halogens in Polyhalides and as Alkaline Earths in Iodide Salts
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[Te ₂ As ₂ ] ^2- : A Planar Motif with “Conflicting” Aromaticity
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journal, September 1992

Atomic clusters: Building blocks for a class of solids
journal, May 1995

Platelike structures of semiconductor clusters Gen (n=40–44)
journal, September 2009

Geometric structures of Gen (n=34–39) clusters
journal, June 2010

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Comparison of the Growth Patterns of Si _n and Ge _n Clusters ( n = 25−33)
journal, July 2008

Photodissociation of semiconductor positive cluster ions
journal, February 1988

Insights of the role of shell closing model and NICS in the stability of NbGen (n = 7–18) clusters: a first-principles investigation
journal, August 2018