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Exohedral metallofullerene: Theoretical Insight to Investigate structural, Electronic and Optical Properties Based Complex Single-Molecule. | ||
| Al-Qadisiyah Journal of Pure Science | ||
| Article 1, Volume 31, Issue 1, July 2026, Pages 1-21 PDF (3.69 M) | ||
| Document Type: Nanotechnology | ||
| DOI: 10.29350/qjps.2026.169547.1035 | ||
| Authors | ||
| Shaymaa Khalid Neamah1; Qusiy H. Al-Galiby* 2 | ||
| 1Department of Physics, College of Education, University of Al-Qadisiyah | ||
| 2University of Al-Qadisiyah | ||
| Abstract | ||
| Exohedral-fullerene has drawn much interest in studying metal complexes of organic molecules. In this work, we used Density Functional Theory (B3LYP-DFT) to investigate the structural, electronic and optical properties of exohedral-metallofullerene. We confirm that these properties can be tuned by varying the transition metal over the set of Co, Cu, Fe, Ni, Pt, and Ru atoms, bounded on the top of external surface of fullerene cage in three central positions: Diatomic π-bond, hexagon and pentagon. The Frontier molecular orbital distribution reveals that the doped C60 fullerene by these metals can predict the electronic properties, including ionization potential, electronic affinity, energy gap, electronegativity, hardness, softness, density of states and dipole moment, referring greater potential for molecular interaction. To characterize the optical performance of molecules in the context of time-dependent of DFT, we looked at their absorption spectra in the UV and IR. We found that the six metal atoms are able to tune the optical properties of the complex molecules, providing an insight into sensitivity of doping in the fullerene cage. In the most cases, the favorite positions of the metal atoms can be found on the pentagon and hexagon of the outer surface of the C60. These calculations show that exohedral metallo-fullerenes introduce a new family of electronic and optoelectronic materials with attractive features, which makes those of all metallo-fullerenes for molecular electronic devices and their functionalization. | ||
| Keywords | ||
| Exohedral-fullerene; complexes organic molecules; density functional theory; electronic optoelectronic materials | ||
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