Computational investigation on the structures and electronic properties of the nanosized rhenium clusters

Zhao, Run -Ning; Chen, Rui; Yuan, Yan -Hong; Han, Ju -Guang; Duan, Yuhua

doi:10.1016/j.ssi.2017.08.004

Title: Computational investigation on the structures and electronic properties of the nanosized rhenium clusters

Abstract

Here, the stable equilibrium geometries, relative stabilities, and electronic and magnetic characteristics of Re_n (n = 2–16) clusters were investigated by density functional theory method. The calculated fragmentation energies and second-order differences of energies exhibited interestingly that the stabilities of Re_n (n = 2–16) clusters show a dramatic odd-even alternative behavior of the cluster size n: with the even-numbered Ren clusters being obviously more stable than their neighboring odd-numbered Re_n clusters (beside n = 11). Simultaneously, the calculated HOMO-LUMO gaps of Re_n (n = 6–16) display an oscillatory feature at large-sized Ren clusters. From the calculated magnetic moments and growth behaviors of Rhenium clusters, the magnetic Re₆ unit can be seen as the building block for the novel magnetic cluster-assembled nanomaterial. Such calculated results are in good agreement with the available experimental measurements.

Authors:

Zhao, Run -Ning ^[1]; Chen, Rui ^[1]; Yuan, Yan -Hong ^[1]; Han, Ju -Guang ^[2];

^[3]

Shanghai Dianji Univ., Shanghai (People's Republic of China)
Univ. of Science and Technology of China, Hefei (People's Republic of China)
National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)

Publication Date:: Thu Aug 10 00:00:00 EDT 2017

Research Org.:: National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)

Sponsoring Org.:: USDOE Office of Fossil Energy (FE)

OSTI Identifier:: 1440524

Resource Type:: Accepted Manuscript

Journal Name:: Solid State Ionics

Additional Journal Information:: Journal Volume: 310; Journal Issue: C; Journal ID: ISSN 0167-2738

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; Nanosized rhenium clusters; Geometries; Relative stabilities; Electronic properties; Growth-pattern behaviors

Citation Formats


                    Zhao, Run -Ning, Chen, Rui, Yuan, Yan -Hong, Han, Ju -Guang, and Duan, Yuhua. Computational investigation on the structures and electronic properties of the nanosized rhenium clusters.  United States: N. p., 2017. 
Web.  doi:10.1016/j.ssi.2017.08.004.

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                    Zhao, Run -Ning, Chen, Rui, Yuan, Yan -Hong, Han, Ju -Guang, & Duan, Yuhua. Computational investigation on the structures and electronic properties of the nanosized rhenium clusters.  United States.  https://doi.org/10.1016/j.ssi.2017.08.004

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                    Zhao, Run -Ning, Chen, Rui, Yuan, Yan -Hong, Han, Ju -Guang, and Duan, Yuhua. Thu .  
"Computational investigation on the structures and electronic properties of the nanosized rhenium clusters".  United States.  https://doi.org/10.1016/j.ssi.2017.08.004.  https://www.osti.gov/servlets/purl/1440524.

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@article{osti_1440524,

  title        = {Computational investigation on the structures and electronic properties of the nanosized rhenium clusters},

  author       = {Zhao, Run -Ning and Chen, Rui and Yuan, Yan -Hong and Han, Ju -Guang and Duan, Yuhua},

  abstractNote = {Here, the stable equilibrium geometries, relative stabilities, and electronic and magnetic characteristics of Ren (n = 2–16) clusters were investigated by density functional theory method. The calculated fragmentation energies and second-order differences of energies exhibited interestingly that the stabilities of Ren (n = 2–16) clusters show a dramatic odd-even alternative behavior of the cluster size n: with the even-numbered Ren clusters being obviously more stable than their neighboring odd-numbered Ren clusters (beside n = 11). Simultaneously, the calculated HOMO-LUMO gaps of Ren (n = 6–16) display an oscillatory feature at large-sized Ren clusters. From the calculated magnetic moments and growth behaviors of Rhenium clusters, the magnetic Re6 unit can be seen as the building block for the novel magnetic cluster-assembled nanomaterial. Such calculated results are in good agreement with the available experimental measurements.},

  doi          = {10.1016/j.ssi.2017.08.004},

  journal      = {Solid State Ionics},

  number       = C,

  volume       = 310,

  place        = {United States},

  year         = {Thu Aug 10 00:00:00 EDT 2017},

  month        = {Thu Aug 10 00:00:00 EDT 2017}

}

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Han, Ju-Guang; Zhao, Run-Ning; Duan, Yuhua
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Han, Ju-Guang; Sheng, Liu-Si; Zhang, Yun-Wu
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Density Functional theory investigations on the geometrical and electronic properties and growth patterns of Sin (n=10–20) clusters with bimetal Pd2 impurities
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Zhao, Run-Ning; Han, Ju-Guang; Duan, Yuhua
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Works referencing / citing this record:

Structure and stability of sodium-doped helium snowballs through DFT calculations
journal, January 2020

Laajimi, Maha; Mtiri, Safa; Ghalla, Houcine
Theoretical Chemistry Accounts, Vol. 139, Issue 2
DOI: 10.1007/s00214-020-2556-5

The stabilities and geometries of Re-encapsulated Sin(n=16, 20, 24, 28, 32, 36, and 40) clusters: A computational investigation
journal, June 2019

Zhao, Run-Ning; Chen, Rui; Lin, Fan
Main Group Metal Chemistry, Vol. 42, Issue 1
DOI: 10.1515/mgmc-2019-0009

Imaging an unsupported metal–metal bond in dirhenium molecules at the atomic scale
journal, January 2020

Cao, Kecheng; Skowron, Stephen T.; Biskupek, Johannes
Science Advances, Vol. 6, Issue 3
DOI: 10.1126/sciadv.aay5849

Imaging an unsupported metal–metal bond in dirhenium molecules at the atomic scale
text, January 2020

Cao, Kecheng; Skowron, Stephen T.; Biskupek, Johannes
Universität Ulm
DOI: 10.18725/oparu-34764

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Title: Computational investigation on the structures and electronic properties of the nanosized rhenium clusters

Abstract

Citation Formats

Absorption, resonance Raman, and Raman excitation spectra of hafnium trimers journal, May 1997

Theoretical study of the structure of silver clusters journal, August 2001

Geometries and magnetisms of the Zrn (n=2–8) clusters: The density functional investigations journal, May 2006

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A density functional study of Rh 13 journal, July 2013

Absorption, fluorescence, and Raman spectra of mass‐selected rhenium dimers in argon matrices journal, July 1994

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Clusters of transition-metal atoms journal, December 1986

Density-functional exchange-energy approximation with correct asymptotic behavior journal, September 1988

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density journal, January 1988

Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi journal, January 1985

Geometries, Stabilities, and Growth Patterns of the Bimetal Mo 2 -doped Si n ( n = 9−16) Clusters: A Density Functional Investigation journal, February 2007

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Absorption, resonance Raman, and Raman excitation spectra of hafnium trimers
journal, May 1997

Theoretical study of the structure of silver clusters
journal, August 2001

Geometries and magnetisms of the Zrn (n=2–8) clusters: The density functional investigations
journal, May 2006

Geometries, electronic and magnetic properties of hafnium clusters: A density functional calculation
journal, January 2012

A Systemic DFT Study on Several 5d-Electron Element Dimers: Hf2, Ta2, Re2, W2, and Hg2
journal, April 2010

A density functional study of Rh ₁₃
journal, July 2013

Absorption, fluorescence, and Raman spectra of mass‐selected rhenium dimers in argon matrices
journal, July 1994

Periodic Properties of Force Constants of Small Transition-Metal and Lanthanide Clusters
journal, June 2002

Clusters of transition-metal atoms
journal, December 1986

Density-functional exchange-energy approximation with correct asymptotic behavior
journal, September 1988

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988

Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
journal, January 1985

Geometries, Stabilities, and Growth Patterns of the Bimetal Mo ₂ -doped Si _n ( n = 9−16) Clusters: A Density Functional Investigation
journal, February 2007

A computational study on CunN0,±1 (n=1–4) clusters by density functional methods
journal, October 2003

Density Functional theory investigations on the geometrical and electronic properties and growth patterns of Sin (n=10–20) clusters with bimetal Pd2 impurities
journal, April 2014

A density functional investigation on the electronic and magnetic properties of LnSi (Ln=La-Lu) Diatom
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Geometry, electronic structure, and magnetism of small Nin (n = 2–6, 8, 13) clusters
journal, March 1995

Structure and stability of sodium-doped helium snowballs through DFT calculations
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