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The structural properties of boron and nitrogen atoms added on benzene (Bz) molecule are studied using density functional theory within Gaussian 03 program package. The adsorption energy, HOMO–LUMO energy gap (Δ H–L ) and also the optimized bond lengths (C–C and C–H bond lengths) of the structures are evaluated. In this work, three adsorption sites for both boron and nitrogen were...
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