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A Density Functional Theory Study of Selfassembled (InN)12n (n=1-9) Nanowires and Nanosheets: Implications for CO2 Capture and Optoelectronic Applications
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  • RN Zhao,
  • Rui Chen,
  • Fan Lin,
  • Ju-Guang Han
RN Zhao
Shanghai Dianji University

Corresponding Author:zhaorunning@126.com

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Rui Chen
Shanghai Dianji University
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Fan Lin
Shanghai Dianji University
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Ju-Guang Han
University of Science and Technology of China
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Abstract

Geometries and electronic properties of selfassembled (InN)12n (n=1-9) nanosheets or nanowires are investigated at the PBE1PBE level. The growth patterns of semiconductor InN nanocrystal are revealed. Relative stabilities of (InN)12n (n=1-9) are studied. The even-numbered (InN)12n (n is even) nanoclusters have stronger stabilities than the neighboring odd-numbered (InN)12n ones. The particular stable geometries are assigned as the (InN)48 nanosheet for selfassembled film nanomaterials. The calculated energy gaps exhibit even-odd oscillation and reveal that (InN)12n (n=1-9) semiconductor nanoclusters are apparently good optoelectronic or energy nanomaterials; Furthermore, (InN)12n nanoclusters with energy gaps at the visible regions have potential applications in microelectronic and optoelectronic nanodevices. The slightly varied energy gaps for (InN)12n nanowires reveals they maintain individual (InN)12 properties. The calculated charge-transfers for (InN)12n (n=1-9) reflect that their ionic bonding enhances the stabilites of nanoclusters and that ionic bonding in (InN)12n (n=1-9) nanoclusters exists with covalent.
02 May 2022Submitted to International Journal of Quantum Chemistry
03 May 2022Submission Checks Completed
03 May 2022Assigned to Editor
08 Jun 2022Reviewer(s) Assigned
20 Jul 2022Review(s) Completed, Editorial Evaluation Pending
10 Aug 2022Editorial Decision: Revise Major
18 Nov 2022Review(s) Completed, Editorial Evaluation Pending
18 Nov 20221st Revision Received
22 Nov 2022Submission Checks Completed
22 Nov 2022Assigned to Editor
22 Nov 2022Reviewer(s) Assigned
05 Dec 2022Reviewer(s) Assigned