By using density functional theory, we investigated the
reactivity and electronic sensitivity of pristine and structurally
manipulated BC2N nanotubes (BC2NNT) to a HCN
molecule. It was mainly found that (i) the pristine BC2NNT can weakly adsorb the HCN with adsorption energy of −1.1
kcal/mol, and its electronic properties are not sensitive to HCN;
(ii) doping the tube by an Al atom can largely improve its reactivity
to HCN, but it does not have a significant effect on its sensitivity;
(iii) B–B antisite defect on the tube wall can improve both
reactivity and sensitivity of the tube to HCN; (iv) N–N antisite
could improve neither the reactivity nor the sensitivity. Upon the
adsorption of HCN on the B–B antisite defect, the HOMO–LUMO
energy gap of the tube is significantly reduced from 2.23 to 1.82
eV and energy of 6.3 kcal/mol is released.
The stability, geometry and electronic structure of the title nanoclusters were compared by using density functional theory (DFT) calculations. Their electrical property analysis showed that the relative magnitude of the HOMO-LUMO gaps (eV) that are average values from the calculated results with five different DFT functionals is as follows: B12N12(7:02)>>Al12N12(4.09)>B12P12(3.80)>Al12P12(3.39). Computing the standard enthalpy and the Gibbs free energy of formation, it was found that the B(12)N(12) structure is thermodynamically stable at 298 K and 1 atmosphere of pressure, while the Al(12)N(12) structure may be stable at low temperatures. Due to positive values of change of enthalpy and entropy of formation for both the B(12)P(12) and Al(12)P(12) clusters, it seems that their formation from the consisting atoms is not spontaneous at any temperature.
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