A DFT Study of Adsorption of Anti cancer drug Phenoxodiol onto the surface of BNNT and BNNT-Ge Nanotubes

In this work, the adsorption properties of penoxodiol upon surface of BN nanotubes weretheoretically investigated in the gas phase using density functional theory (DFT) calculations. Herein, boronnitride and drug molecule phenoxodiol were drawn through Nanotube modeler Software and wereoptimized by the method of DFT/B3LYP, Basis function 6-31G (d) and using Gaussian software 09. finally,some studies were conducted dipole moment, gap between HOMO and LUMO, ionization potential,hardness, softness, electron affinity and chemical potential of drug molecules before and after placing on tothe nanotubes. It was found that the adsorption behavior of phenoxodiol molecule on the pristine (5,5) andGe-doped BNNTs are electrostatic in nature and optimia structures using this method have shown goodconductivity and chemical absorption than using free State of the drugs.

Keywords:

phenoxodiol , Adsorption , Density functional theory , Boron nitride nanotubes