Chemisorption of Pyrimidine Nucleotide Onto Exterior Surface of Pristine B12N12 Nanocluster: A Theoretical Study

In this research, the interaction of pyrimidine molecule with pristine B12N12 nanocluster is studied in different phases to understand the effect of environment on the electronic properties of the designated adsorption complexes. To this end, the pyrimidine adsorption over B12N12 in the gas phase and water medium is investigated using density functional theory (DFT) at the B97D/6-31+G(d,p) level of theory. Must be said that the fragments and their both electronic and geometry structures are considered, and perturbation occurred by molecular adsorption will be interpreted through natural bond orbital (NBO) analysis. Our results confirm a chemical adsorption between pyrimidine molecule and exterior surface of pristine B12N12. One of the interesting features of this interaction is that pyrimidine adsorption in water medium is more favorable than that in the gas phase exhibiting an increase in adsorption energy (Eads) compared to gas phase, from -120.44 to -141.85 kJ mol-1. It is hoped that pristine B12N12 will be used in designing novel materials for potential applications in order to detect pyrimidine molecule in the gas phase and water medium.