In the paper interaction of Baclofen drug molecule with armchair silicon carbide nanotubes (6,6) has been 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 and correlation terms. It has been found that the molecule is chemically adsorbed on top of C site of nanotube with adsorption energy -178.32 (kj/mol) and a c-o binding distance is 2.066Å. The adsorption result indicated that charge transfers from the SiCNT toward Baclofen drug (.099e). These results were extremely relevant inorder to identify the potential applications of SiC nanotube as drug delivery systems.
