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Structures, electronic and thermodynamic properties of NiB2n (n=7-11) and their anions: A theoretical study
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  • Cheng Gang Li,
  • Yingqi Cui,
  • Hao Tian,
  • Qinqin Shao,
  • Jie Zhang,
  • Zigang Shen,
  • Baozeng Ren
Cheng Gang Li
Zhengzhou Normal University
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Yingqi Cui
Zhengzhou Normal University
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Hao Tian
Zhengzhou Normal University
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Qinqin Shao
Zhengzhou Normal University
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Jie Zhang
Zhengzhou Normal University
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Zigang Shen
Zhengzhou Normal University
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Baozeng Ren
Zhengzhou University
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Abstract

Based on the Crystal structure Analysis by Particle Swarm Optimization (CALYPSO) searching method and density functional theory (DFT), theoretical studies about structures, electronic and thermodynamic properties have been investigated systematically at the TPSSh/6-311+G(d) level for NiB2n0/- (n=7-11) clusters. Results found that the lowest energy structures possess a Ni atom-centered double ring tubular boron structures, NiB180/- except. Relative stabilities were analyzed via computing their vertical ionization potentials (VIP), vertical electronic affinity (VEA), adiabatic electronic affinity (AEA), HOMO-LUMO gaps and hardness. The infrared spectra, Raman spectra and photoelectron spectra were computationally simulated to facilitate their experimental characterizations. At last, aromatic properties (Nucleus independent chemical shift) and thermodynamic properties (enthalpy and entropy) with temperature were discussed in detailed for studied systems.
10 Dec 2021Submitted to International Journal of Quantum Chemistry
13 Dec 2021Submission Checks Completed
13 Dec 2021Assigned to Editor
13 Jan 2022Reviewer(s) Assigned
22 Jan 2022Review(s) Completed, Editorial Evaluation Pending
04 Feb 2022Editorial Decision: Revise Major
11 Mar 20221st Revision Received
14 Mar 2022Submission Checks Completed
14 Mar 2022Assigned to Editor
14 Mar 2022Reviewer(s) Assigned
24 Mar 2022Review(s) Completed, Editorial Evaluation Pending
05 Apr 2022Editorial Decision: Accept