Structural, electronic and optical properties of pristine and metal (Tl) doped B&lt;inf&gt;6&lt;/inf&gt; nanocluster: A DFT studyy

Hossain, Md. Rakib; Hasan, Syed Mahedi; Milon,; Ahmed, Farid

doi:10.1109/r10-htc.2017.8288940

Cited by 2 publications

(1 citation statement)

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“…A theoretical investigation by DFT calculations have been performed with TM at the center of a double-ring boron clusters M@B 2n (M = Ti, Cr, Fe, Ni, Zn; n = 6, 7, 8) and found double aromaticity in those clusers [32]. Bi-pyramidal boron nanoclusters are not much focused in contrast to pyramidal boron cluster [33][34][35][36]. A combined theoretical and experimental investigation was carried on Ta 2 B 6 to analyze their chemical bonding and found that bi-pyramidal structures are one of the stable with D 6h symmetry [37].…”

Section: Introductionmentioning

confidence: 99%

DFT Study on the Structural, Opto-electronic Properties

Nishat

Hossain

et al. 2020

Preprint

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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 Zn 2 Bm 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 (Zn 2 Bm) 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.

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