A scientific study in the Faculty of Science provides valuable insights into the stability, electronic characteristics and polarizing behavior of C24 isomers.

Recent studies in various fields have demonstrated that C24 fullerene has become increasingly relevant to many nano topics; as a carbon-based material, it is considered to be a promising option for future developments in nanotechnology, for both civil and military/defense applications, and has also demonstrated its potential in areas such as superconductivity and transport properties- which highlights its potential application in nanoelectronics.

Thus, a research team from Damascus University, Faculty of Science, conducted a scientific study entitled: “A comparison between the PBE-D3, B3LYP, B3LYP-D3, and MP2 methods for quantum mechanical calculations of polarization and IR-NMR spectra for C24 isomers, including the new isomer D2d”. The research focus is fullerene C24 for the fields of technology and nanoscience, and its ability to store hydrogen, which is considered to be an important factor in the field of energy.

Based on the study of Zhang and Dolg, the study aims to study C24 isomers- where the research team presented a new structure called the “bracelet” with D2d symmetry, evaluating the stability using computational methods.

The study conducted a comprehensive theoretical analysis (theoretical study) of C24 isomers in the gas phase using the PBE-D3/cc-pVTZ, B3LYP/cc-pVTZ, B3LYP-D3/cc-pVTZ, and MP2/6-31G methods, and included a wide range of properties including geometry optimizations, chemical stability, polarizability, nuclear screening constants, Fermi energy (FE), gap energy (GE), atomization energies (AE), thermodynamic analysis, as well as IR and NMR spectra.

It is noteworthy that the research team proposed a new structure, which is the bracelet structure (D2d), and the results consistently indicated that the D6h sheet is the most stable among the C24 isomers studied, while the D2d bracelet was found to be the least stable. The results also confirm that the Oh cage has the smallest polarizability, while the D12h ring shows the highest one, indicating a large effect of the applied electric field on its electron cloud, as agreed by all methods.

The study results shed light on the impact of choosing the methodology on the expected properties, emphasizing the need for careful study when analyzing and interpreting theoretical results for such different geometric structures, in addition to emphasizing the importance of choosing the methodology and the electronic binding and dispersion energies in accurately predicting the properties and interpreting the theoretical results for C24 isomers with various engineering structures.

In conclusion, the study indicates the importance of considering the effects of electronic correlation and dispersion in accurately predicting polarity. It also provides valuable insights into the stability, electronic properties, and polarization behavior of C24 isomers