Theoretical Studies on Sensing of Transition Metals Using C2n Surface

Cu 2+ , Mn 2+ , Fe 2+ , Zn 2+ , Cr 6+ and Co 2+ are hazardous beyond the permissible limit and adversely affect living organisms. Therefore, it is necessary to detect toxic transition metals. Herein we explore 2D carbon nitride's sensing ability for toxic transition metals. C 2 N surface is ideal for adsorbing transition metals due to its periodic shape and standard pore size. For metals@C 2 N complexes, four lowest spin states were considered for all possible orientations of metal on C 2 N surface. The interaction energies results of metals@C 2 N were calculated in gas as well as solvent phase. The E int results support the existence of physisorption mechanism except for Mn@C 2 N which showed chemisorption. NCI, SAPT0, QTAIM, and DOS analyses evaluated interactions, whereas electronic properties were studied through FMO and NBO. In NCI analysis, the appearance of green surfaces of high and low intensities between metals and C 2 N surface indicates existence of strong and weak van der Waals interactions. Negative SAPT0 energies in metal@C 2 N complexes indicate attractive interactions. The values of total energy density are greater than zero (H(r)>0) which indicates non-covalent interactions. The H(r) findings agree with NCI results. TDOS graph peaks showed variations following complexation. The notable decrease in E H-L gap displays greater sensitivity towards copper and chromium.