A DFT Study of Adsorption of Anti cancer drug Phenoxodiol onto the surface of BNNT and BNNT-Ge Nanotubes
کد مقاله : 1242-PHYSCHEM20
رسومه کوچیان فرد *
چکیده مقاله:
In this work, the adsorption properties of penoxodiol upon surface of BN nanotubes were theoretically investigated in the gas phase using density functional theory (DFT) calculations. Herein, boron nitride and drug molecule phenoxodiol were drawn through "Nanotube modeler" Software and were optimized 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 to the nanotubes. It was found that the adsorption behavior of phenoxodiol molecule on the pristine (5,5) and Ge-doped BNNTs are electrostatic in nature and optimia structures using this method have shown good conductivity and chemical absorption than using free State of the drugs..
کلیدواژه ها:
phenoxodiol; Adsorption; Density functional theory; Boron nitride nanotubes
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