Nano Theoretical Study of a C_(16) Cluster as a Novel Material for Vitamin C Carrier

摘要

The physicochemical properties of a novel carbon cluster (C_(16)) and C_(16) beside vitamin C have been evaluated using Density Functional Theory (DFT) calculation. NMR properties are calculated by using density functional method (B3LYP) with 6-31G, 6-311G~* and cc-pvdz as the basis sets. Also natural bond orbital (NBO) and thermodynamic analysis has been performed for C_(16) cluster and C_(16) beside vitamin C. Our results indicate that Vitamin C can form stable bindings with C_(16) cluster via oxygen (O) active site. Thus, we arrive at the prediction that the C_(16) nanocluster can be implemented as a novel material for vitamin C carrier applications.