Publication Details
Abstract
With the use of density functional theory (DFT), the feasibility of stable interaction between a 5-fluorouracil (5-FU) drug molecule and an original carbon nanotube (CNT) doped with chrome (Cr), aluminum (Al), phosphorus (P), and silicon (Si) is examined. With its 32 carbon atoms, carbon nanotubes (CNTs) offer a convenient way to introduce many drug molecules into the body. The electrical properties of medicine fluorouracil (5-FU) as well as 5FU/metal-doped CNT are investigated with the use of the DFT approach. On the CNTs surface, metal impurities are employed to assess compatibility and maximize 5-FU adsorption. We discovered that 5-FU/metal-doped CNTs and metal-doped CNTs have different electrical band structure forms. Therefore, the electrical band gap is pushed upward and lowered (CNTS) compared to a pure CNT, yet they still exhibit semiconductor properties. Additionally, all of the complex structures gain a higher stability and become less reactive as overall energy rises. The results shown that the metal-doped CNTs and 5-FU had a stronger interaction than the pure CNTs and 5-FU. The electron affinity and chemical hardness of all structures are higher and lower, respectively. This indicates that in order for these structures to be cations or anions, they needed to donate or take a higher energy. Additionally, there is a strong connection between the original carbon nanotube (CNTS) and the 5-FU molecule in the current impurities (Cr, P, Al, and Si).