مختصر البحث:
Abstract: Using density functional theory (DFT) with Perdew, Burke, and Ernzerhof (PBE) /6-31G basis set, is investigated the sensitivity of pristine aluminium nitride P(Al-N) nan ribbons, and one atom doped, boron- (B-doped aluminium nitride), (p…
Abstract: Using density functional theory (DFT) with Perdew, Burke, and Ernzerhof (PBE) /6-31G basis set, is investigated the sensitivity of pristine aluminium nitride P(Al-N) nan ribbons, and one atom doped, boron- (B-doped aluminium nitride), (p-doped aluminium nitride) and (c-doped aluminium nitride), for common gases Rn, K and Cs ,Gaussian 09 program which applies . The results show that the adsorptions of of Cs on pristine aluminium nitride P(Al-N) (on atom and center ring) are weak physisorption with a Ead (0.976, 0.987) eV, otherwise pristine aluminium nitride P(Al-N) (on atom and center ring) could be a good sensor for Sc. However, the adsorptions of Sc, the (B-doped aluminium nitride), (pdoped aluminium nitride) and (c-doped aluminium nitride) (on atom and center ring) are a strong chemisorption with Ead larger than 1 eV, due to the strong interaction, (B-doped aluminium nitride), (p-doped aluminium nitride) (c-doped aluminium nitride), (on atom and center ring) could catalyst or activate, suggesting the possibility of as a catalyst. The results reveal the electronic properties of which pristine aluminium nitride modified by boron or carbon and phosphorous doping and molecules adsorption, that could be used to design chemical sensors, and pristine aluminium nitride P(Al-N) could be used to build sensors for the detection of particular molecules in this research. Key
