A quantum assessment of the interaction between Si۱۲C۱۲, BSi۱۱C۱۲, BSi۱۲C۱۱, NSi۱۱C۱۲ and NSi۱۲C۱۱ nanocages with Glycine amino acid: A DFT, TD-DFT and AIM study

The motivation of this study is to investigate the interaction of Si۱۲C۱۲, BSi۱۱C۱۲, NSi۱۱C۱۲, BSi۱۲C۱۱, and NSi۱۲C۱۱ nanocages with Glycine amino acid (Gly). The density functional theory (DFT) and time-dependent density functional theory (TD-DFT) at the cam-B۳LYP/۶-۳۱G (p, d) level of theory by using Gaussian ۰۹ software are utilized for this aim. The calculated results illuminate that the interaction of Gly with Si۱۲C۱۲, BSi۱۱C۱۲, NSi۱۱C۱۲, BSi۱۲C۱۱, and NSi۱۲C۱۱ nanocages is exothermic, and favorable in thermodynamic view. The adsorption of Gly from oxygen site (C=O) with NSi۱۱C۱۲ and BSi۱۲C۱۱ nanocage is more favorable than other complexes. The natural bonding orbital (NBO) results depicted that the electron charge transfer occur from Gly molecule toward SiC nanocage. The atom in molecule (AIM) and reduced density gradient (RDG) results confirm that the bonding between Gly and SiC nanocage is partially covalent or electrostatic type. The gap energy and global hardness of all studied complexes are lower than pure state, so the conductivity and reactivity of these complexes are more. The results of this study demonstrate that the Gly strong interact with BSi۱۱C۱۲, NSi۱۱C۱۲, BSi۱۲C۱۱, and NSi۱۲C۱۱ nanocages and the electrical structures of Gly alter significantly from pure state. These results can be considered in biological systems to investigate the effect of SiC nanocage in drug carriers and also provide information about the interaction of this nanocage with proteins in the body.

Keywords:

Si۱۲C۱۲ nanocage , B and N doped , Glycine amino acid , DFT , AIM