Abstract
Interactions of GaN doped fullerene (C-60) with adenine and its rare tautomer have been studied using Density Functional Theory (B3LYP method) based quantum chemical calculations. The stability of these complexes was established by examining their HOMO-LUMO gaps and on the basis of the principle of maximum hardness. The two tautomers of adenine have similar structures and energies which are difficult to differentiate. In order to accomplish the task of chemical differentiation, interactions of these tautomers of adenine with GaN modified fullerene (C-60) have been investigated theoretically. Detailed analysis reveals the positive feasibility of GaN doped fullerene (C-60) as a nano-biosensor.