Abstract
Herein, the Kohn-Sham K density functional theory (DFT) approach has been employed to investigate the adsorption and sensing efficacy of C23X (X=Zn, Ti, Ni, Fe, and Cr) nanoclusters towards a selected organochlorine derivative (chloronaphthalene). CLN@C23Ti (T1) and CLN@C23Cr (C1) complexes indicated stronger adsorption as confirmed by the adsorption energy values of -68.3384 and -49.3581 Kcal/mol. Also, higher change in charge transfers of -1.7134 and -1.0414 observed in C1 and T1 complexes respectively and this result was further strengthened by dipole moment analysis. C23Ti and C23Cr surfaces reflect higher dipole moment of 5.7126 and 4.7552 D respectively, indicating higher charge separation and stronger interactions upon the adsorption of chloronaphthalene (CLN). Rich blue color possessed by all complexes in the 3D isosurface of the Reduced Density Gradient (RDG) plots, signifies the presence of a very strong force of attraction as a result of hydrogen bond interaction. These results are consistent with the topological analysis and those of sensing mechanisms, thus, leading to a conclusive scientific report that C23Ti and C23Cr nanoclusters exhibit relatively better sensing efficacy for the detection of CLN. Hence, it can be employed in coupling future sensor device for CLN molecule.