Davood Farmanzadeh - Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, ۴۷۴۱۶-۹۵۴۴۷, Iran
Haniye Badeli - Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, ۴۷۴۱۶-۹۵۴۴۷, Iran
Leila Tabari - Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, ۴۷۴۱۶-۹۵۴۴۷, Iran

In the paper interaction of Baclofen drug molecule with armchair silicon carbide nanotubes (6,6) hasbeen theoretically investigated using density functional theory (DFT). The generalized gradient approximation(GGA) with the Perdew, Burke, and Ernzerhof (PBE) functional was employed to describe the exchange andcorrelation terms. It has been found that the molecule is chemically adsorbed on top of C site of nanotube withadsorption energy -178.32 (kj/mol) and a c-o binding distance is 2.066Å. The adsorption result indicated thatcharge transfers from the SiCNT toward Baclofen drug (.099e). These results were extremely relevant inorder toidentify the potential applications of SiC nanotube as drug delivery systems.

Baclofen, DFT study, Drug delivery, SiC nanotube