10.57647/ijnd-2026-1702-04

Oriented external electric field effect on the adsorption of vanadocene dichloride (VDC) anticancer drug on C@Al12 cluster

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  • Reza Ghiasi*1,
  • Alireza Valizadeh2,
  • Aram Afkhami3,
  1. Department of Chemistry, ET.C., Islamic Azad University, Tehran, Iran
  2. Department of Medical Nanotechnology, School of Advanced Technologies in Medicine, University of Medical Sciences, Tehran, Iran
  3. Department of Research and Development, DNA Chemical Co., Tehran, Iran

Received: 2025-08-03

Revised: 2025-09-01

Accepted: 2025-09-03

Published in Issue 2025-10-12

Copyright (c) 2025 Reza Ghiasi, Alireza Valizadeh, Aram Afkhami (Author)

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

How to Cite

Ghiasi, R., Valizadeh, A., & Afkhami, A. (2025). Oriented external electric field effect on the adsorption of vanadocene dichloride (VDC) anticancer drug on C@Al12 cluster. International Journal of Nano Dimension, 17(2 (April 2026). https://doi.org/10.57647/ijnd-2026-1702-04
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Abstract

This work examined the oriented external electric field (OEEF) along x, y, and z-axes in the interaction between vanadocene dichloride (VDC) anticancer drug and C@Al12 cluster. OEEF effect on the electronic energy and interaction energy values was studied. These results indicated weaker adsorption in VDC…C@Al12 complex in the presence of OEEF along the z-axis than x, and y-axes. Variations of polarity and frontier orbital energy values of the molecule with strength of OEEF were reported. Greater polarity was found with higher OEEF strength. The most contribution in the SOMO and LUMO of the VDC…C@Al12 complex were belonged to C@Al12 and VDC moieties, respectively.  Also, dependencies of reactivity parameters on OEEF strength were provided. Cl×××Al interactions were illustrated with electron localization function (ELF) and charge displacement curves (CDC) results.

Keywords

  • Charge displacement curves (CDC),
  • C@Al12 (E=C, Si) cluster,
  • Electron localization function (ELF),
  • Oriented external electric field (OEEF),
  • Vanadocene dichloride (VDC)
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