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Electronic and Magnetic Properties of One Dimensional Sandwich Transition Metal-Anthracene Molecular Wires
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  • Guang Yang,
  • Huiyang Zhang,
  • Yijun Yang,
  • Yudi Wang,
  • Xinzi Xv,
  • Xinli Zhao,
  • Lijuan Meng,
  • Xiaojing Yao,
  • Xiuyun Zhang,
  • Yongjun Liu
Guang Yang
Yangzhou University
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Huiyang Zhang
Yangzhou University
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Yijun Yang
Yangzhou University
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Yudi Wang
Yangzhou University
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Xinzi Xv
Yangzhou University
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Xinli Zhao
Yangzhou University
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Lijuan Meng
Yancheng Institute of Technology
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Xiaojing Yao
Hebei Normal University
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Xiuyun Zhang
Yangzhou University
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Yongjun Liu
Yangzhou University
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Abstract

Organometallic sandwich complexes have been attracting tremendous interest for their potential applications in electronics and spintronics. Here, we systematically studied the structures, electronic and magnetic properties of one dimensional (1D) transition metal (TM)-anthracene (Ant) sandwich molecular wires (SMWs), [TM2Ant]∞ and [TM3Ant]∞ (TM=Ti, V, Cr, Mn), based on density functional theory calculations. Our results showed that all the 1D SMWs display normal sandwich configurations with their binding energies closely related to the choice of TM atoms. Excepting 1D [Mn2Ant]∞ and [Fe3Ant]∞ favoring antiferromagnetic ordering, most 1D [TM2Ant]∞ and [TM3Ant]∞ SMWs display robust ferromagnetic feathers. Particularly, 1D [Cr3Ant]∞ SMW is revealed to be ferromagnetic half-metal with large magnetic moment of 28.0µB per unit cell. Further spintransport calculations double proved that 1D [Cr3Ant]∞ SMW are good spintransport molecular devices. Our findings shed light on the properties of 1D Ant based SMWs and propose a new way to design potential electronic and spintronic devices.

Peer review status:ACCEPTED

25 Aug 2021Submitted to International Journal of Quantum Chemistry
25 Aug 2021Submission Checks Completed
25 Aug 2021Assigned to Editor
25 Aug 2021Reviewer(s) Assigned
20 Sep 2021Review(s) Completed, Editorial Evaluation Pending
20 Sep 2021Editorial Decision: Revise Major
11 Oct 20211st Revision Received
15 Oct 2021Submission Checks Completed
15 Oct 2021Assigned to Editor
15 Oct 2021Reviewer(s) Assigned
20 Oct 2021Review(s) Completed, Editorial Evaluation Pending
20 Oct 2021Editorial Decision: Accept