Computational Study of ZSWCNTs and ZSWBNNTs as a Career Different Anticancer Drug

Abstract

We utilize the ZSWCNTs and ZSWBNNTs as a career to (CH, CY, and 5-FU) anticancer drugs. DFT method is utilized to study various electronic properties of the adsorption of these anticancer drugs on ZSWCNTs and ZSWBNNTs. The results are pointed out that these tubes have semiconductor behaviors and the electronic band gap is increasing with increasing the diameter of the tube, excepted the (6,0) ZSWCNTs has a metal behavior with zero electronic band gap.  Due to the total energy is increasing with increasing the diameter, these tubes become more stable and lower reactive. Results shown that the complex structures have electronic band gap less than the pristine of these tubes. By adsorbing the same anticancer drug on the ZSWCNTs and ZSWBNNTs, we found out that the complex structures (anticancer drug/ZSWBNNTs) have interesting results compared with the complex structures anticancer drug/ZSWCNTs. So, the electronic band gap is reduced for complex structure compared with pristine tubes. Also, the anticancer drug/ZSWBNNTs is more stable compared with anticancer drug/ZSWCNTs. The adsorption energy is increasing by increasing the diameter of tube with anticancer drug, except the 5- FU/(7,0) ZSWBNNTs has an opposite behavior. Then, we recognized that the CH/(11,0) ZSWBNNTs are the best substrate to carrier the anticancer drug, due to it has a higher value of the adsorption energy Eads compared to others. In brief, we detected that the ZSWBNNTs is the best substrate to deliver these anticancer drugs compared with ZSWCNTs.