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 0.13...
