A theoretical study of the adsorption behavior of Pergabalin on the single wall of Boron/ Aluminum nitride nanotubes: a DFT investigation

In order to search for the interaction between Boron/Aluminium Nitride Nanotubes is investigated using density functional theory (DFT). The structures of individual counterparts and hybrids have been optimized and the molecular properties have been evaluated. The Density of States (DOS) Plots and Nuclear magnetic resonance spectroscopy (NMR) are witness to the substantial changes in the electronic properties of boron/Aluminium nitride nanotubes systems following the attachment of the Pergabalin with the nanotubes surface

کلیدواژه ها:

Pergabalin ، Density Functional Theory ، boron/Aluminium Nitride ، Nanotubes ، Adsorption