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An Ab Initio Study on the Structural, Electronic and Optical Properties of Inverted Sandwich Monocyclic Small Boron Clusters ZnnBm (n=1, 2; m=6-8)
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  • Maliha Nishat,
  • Md Kamal Hossain,
  • Md. Rakib Hossain,
  • Milon Milon,
  • Farid Ahmed,
  • Tahmina Ferdous,
  • Md. Abul Hossain
Maliha Nishat
Pabna University of Science and Technology
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Md Kamal Hossain
Jahangirnagar University
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Md. Rakib Hossain
Bangabandhu Sheikh Mujibur Rahman Science and Technology University
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Milon Milon
Comilla University
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Farid Ahmed
Jahangirnagar University
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Tahmina Ferdous
Jahangirnagar University
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Md. Abul Hossain
Jahangirnagar University
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Peer review status:POSTED

28 Jun 2020Submitted to International Journal of Quantum Chemistry
29 Jun 2020Assigned to Editor
29 Jun 2020Submission Checks Completed


For the past decades, experiment like photoelectron spectroscopy and computational studies have demonstrated that highly coordinated transition metal centered boron nanoclusters favor planar or quasi-planar type structures, which could be potential building blocks for designing better nanostructure with tailored properties. In this paper, we have studied geometrical structures, electronic, optical and magnetic properties of the gas-phase Zn centered small boron clusters (n = 6–8) by employing density functional theory (DFT) and time dependent (TD) DFT calculations with B3LYP hybrid exchange-correlation functional. Two global minimum structures containing pyramidal and bi-pyramidal shaped ZnBm and Zn2Bm clusters shows symmetrical cyclic motif. The adsorption energy, ionization potential and molecular orbital analysis revealed that Zn is chemically adsorbed on the boron clusters occupying the hollow site and inverse sandwich bi-pyramidal (Zn2Bm) clusters are relatively more stable compared to singly doped boron nanoclusters. Vibrational modes are calculated to validate the true minima nature of the optimize structures which possesses no imaginary frequencies. All the pyramidal and bi-pyramidal clusters are optically active and show blue shifts in our calculated absorption spectra. The DFT computations indicate spin polarization in the pristine B7 cluster which induces strong ferromagnetism in pristine and adsorbed B7 clusters.