A quantum assessment of the interaction between Glycine amino acid with pristine and B&N doped silicon carbide nanocage (Si 12 C 12 )

Abstract

Density functional theory is utilized for scrutinizing the interaction of Glycine amino acid (Gly) with the Si12C12, BSi11C12, NSi11C12, BSi12C11, and NSi12C11 nanocages. The adsorption and deformation energy, solvent effect, topological parameters of atom in the molecule (AIM), time-dependent (TD-DFT), reduced density gradient (RDG), natural bonding (NBO), and quantum descriptors for all considered complexes of Gly&SiC nanocages are computed. The adsorption and enthalpy energy of formation all considered Gly&SiC nanocage complexes are exothermic, and interaction of Gly from oxygen site (C = O) with NSi11C12 and BSi12C11 nanocage is more favorable than other complexes. In the presence of water solvent, the formation of Gly&SiC nanocage complexes is non-spontaneous. The NBO charge and electrostatic potential (ESP) results display that the Gly molecule has a donor electron effect on the SiC nanocage surface. The gap energy and hardness property of Gly&SiC nanocage complexes depict that the conductivity and reactivity complex increases. The AIM and RDG parameters confirm that the bonding between Gly and SiC nanocage is partially covalent or electrostatic type. The electrical and optical properties of Gly with BSi11C12, NSi11C12, BSi12C11, and NSi12C11 nanocages change more than Si12C12 nanocages, and these nanocages can be applied as a selective sensor and absorber for Gly.