A DFT Study of Hydroxyurea Adsorption on the BNNT-Ga and BNNT-Ge Nanotubes

In this work, the electronic and adsorption properties of hydroxyurea over surface of thepristine, Ga and Ge doped BN nanotubes were theoretically investigated in the gas phase usingdensity functional theory (DFT) calculations. BNNTs have seamless structures, without danglingbonds on their surfaces. The electron density of B is attracted to the N atoms due to its higherelectronegativity. Thus, the B–N bonds have a partially ionic character, which causes a gapbetween the valence and conduction bands. Some relevant properties of BNNTs are as follows:high hydrophobicity, resistance to oxidation and heat, high hydrogen storage capacity andradiation absorption. Their electrical insulation is indeed very high, despite a high thermalconductivity[1]. Hydroxyurea (HU) is a non-alkylating antineoplastic and antiviral agent. It is awell-established inhibitor of ribonucleotide reductase. HU is an inhibitor of DNA synthesis inmany organisms and in cell culture systems[2]. Here in, hydroxyurea and Ga-, Ge-doped BNnanotubes were drawn through Nanotube modeler Software and were optimized by the methodof DFT/B3LYP, Basis function 6-31G (d) and using Gaussian software 09 [3]. Finally, somestudies were conducted dipole moment, gap between HOMO and LUMO, ionization potential,hardness, softness, electron affinity and chemical potential of drug molecules before and afterplacing on to the nanotubes. Our results indicate that the Ge-doped presents high sensitivity andstrong adsorption with the hydroxyurea molecule than the Ga-doped BNNT.

Keywords:

Hydroxyurea , Adsorption , Density Functional Theory , Boron Nitride Nanotubes