1-(3-trifluoromethylphenyl)piperazine (TFMPP) is one of the commonly abused drugs in the illicit drug market. Its detection or identification is important to investigate. In this work. density function theory (DFT) approach was used to analyse silicon or aluminium doped C60 fullerenes and TFMPP interactions for possible sensor applications. https://icastorers.shop/product-category/books/