10.57647/j.ijnd.2024.1503.22

Exploring of structural, electronic, and optical properties of transition metal doped C20 clusters

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  • Reza Ghiasi*1,
  • Vahid Daneshdoost2,
  • Rose Tale2,
  1. Department of Chemistry, Faculty of science, East Tehran Branch, Islamic Azad University, Tehran, Iran.
  2. Department of Chemistry, Arak Branch, Islamic Azad University, Arak, Iran.
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Published in Issue 2024-06-15

How to Cite

Ghiasi, R., Daneshdoost, V., & Tale, R. (2024). Exploring of structural, electronic, and optical properties of transition metal doped C20 clusters. International Journal of Nano Dimension, 15(3 (July 2024). https://doi.org/10.57647/j.ijnd.2024.1503.22
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Abstract

In the current investigation, computational viewpoint of doped C20 nano-cage with Zn, Cu+, Ni2+, and Co3+ was described at B3LYP*/6-311G(d,p) level of theory in singlet spin state. Vibrational analysis was established retaining of the optimized nano-cage of the minimum potential energy curve. M-C bond lengths, electronic spatial extent (ESE), photoelectron spectrum (PES) and the results of molecular orbital analysis of the studied clusters were reported. QTAIM results were considered to exploration of metal-carbon bonds characters. NICS values were provided to illustration of aromaticity the clusters. Also, doping outcome on the linear and nonlinear optical properties the clusters was demonstrated.

Keywords

  • C20 cluster,
  • Electronic Spatial Extent (ESE),
  • NICS,
  • Photoelectron spectrum (PES),
  • Polarizability
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