B-doping makes the carbon nanocones sensitive towards NO molecules

The possibility of NO-sensing on carbon nanocones (CNCs) has been investigated using density functional theory. It has been found that the NO molecule is physically adsorbed on the pristine CNC-60 (with disclination angle of 60 degrees) with adsorption energies in the range of -0.64 to -0.80 kcal/mol. We have also found that substituting one of the carbon atoms at the cone tip with boron atom leads to strongly sensitized electronic properties of the CNC-60 towards the adsorption of NO. Accordingly, HOMO/LUMO gap of the B-doped CNC-60 is dramatically increased by about 59.6-75.5%. The obtained results suggest that the B-doped CNCs may be potential candidates for NO detection. (C) 2012 Elsevier B.V. All rights reserved.