Density Functional Theory Study of B6C4Si Cluster as a Novel Drug Carrier

The aim of the present study was to prepare new cluster (B6C4Si) as an antibiotic carrier. Density functional theory (DFT) method at the B3LYP level of theory in conjugate with the 6-311G** basis set was used to evaluate the interaction between B6C4Si cluster and Penicillin. Binding parameters, HOMO, LUMO and HOMO- LUMO GAP were calculated. Results show the ‍ B6C4Si HOMO–LUMO gap value of 0.13351 decreasing by attach of Penicillin. The negative values of ,  and  indicate that B6C4Si /Penicillin are thermodynamically stable. From NMR shielding calculations, it can be seen that the penicillin connects stronger to B6C4Si cluster in positive charges than negative charge. Thus by creating positive field, penicillin can be connected to the B6C4Si cluster and delivered easily by using a negative filed.