Study of DFT calculations on the interaction and molecular properties of the drug molecule carmustine with the surface of a carbon nanotube (۸,۰) from different directions

This research involved drawing the structures and optimizing the drug molecule carmustine and a single-walled carbon nanotube (۸,۰) using Gaussian۰۹, GaussView, and Nanotube Modeler software. By employing Density Functional Theory (DFT) and the ۶-۳۱G basis set, we examined the interaction of the drug molecule carmustine with the surface of the carbon nanotube from various angles. Additionally, we calculated physical properties such as ionization potential, chemical potential, electron affinity, hardness, softness, and the gap between the Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) of the drug molecule both before and after placement on the nanotubes. The results indicate that the drug molecule shows the highest absorption and interaction with the carbon nanotube surface when approached from the oxygen side.

کلیدواژه ها:

Gaussian ، DFT ، Carbon Nanotube ، Carmustine ، molecular properties