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

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 Re 6 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:
 [1] ;  [1] ;  [1] ;  [2] ; ORCiD logo [3]
  1. Shanghai Dianji Univ., Shanghai (People's Republic of China)
  2. Univ. of Science and Technology of China, Hefei (People's Republic of China)
  3. National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)
Publication Date:
Type:
Accepted Manuscript
Journal Name:
Solid State Ionics
Additional Journal Information:
Journal Volume: 310; Journal Issue: C; Journal ID: ISSN 0167-2738
Publisher:
Elsevier
Research Org:
National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)
Sponsoring Org:
USDOE Office of Fossil Energy (FE)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Nanosized rhenium clusters; Geometries; Relative stabilities; Electronic properties; Growth-pattern behaviors
OSTI Identifier:
1440524

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., Web. doi:10.1016/j.ssi.2017.08.004.
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. doi:10.1016/j.ssi.2017.08.004.
Zhao, Run -Ning, Chen, Rui, Yuan, Yan -Hong, Han, Ju -Guang, and Duan, Yuhua. 2017. "Computational investigation on the structures and electronic properties of the nanosized rhenium clusters". United States. doi:10.1016/j.ssi.2017.08.004. https://www.osti.gov/servlets/purl/1440524.
@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 = {2017},
month = {8}
}