Density functional theory (DFT) study of C7 Si5 Ge3 cluster as a novel material for vitamin C nano carrier

In the present study, structural properties of C7 Si5 Ge3 cluster and interaction between this cluster and vitamin C have been studied extensively utilizing density functional theory (DFT) employing B3LYP exchange correlation. Nuclear magnetic resonance (NMR) properties are calculated by using density functional method (B3LYP) with 6-31G, 6-311G* and cc-pvdz as basis sets. Also natural bond orbital (NBO) analysis has been performed for C7 Si5 Ge3 cluster and C7 Si5 Ge3 inside vitamin C. Our results indicate that vitamin C can form stable bindings with C7 Si5 Ge3 cluster through oxygen (O) active site. Thus, we arrive at the prediction that the C7 Si5 Ge3 cluster can be implemented as a novel material for drug delivery applications.   Key words: C7 Si5 Ge3, vitamin, nano, nuclear magnetic resonance, natural bond orbital, density functional theory.