Study on the Adsorption the Argon and krypton by the C20 Fullerene, the Graphene Sheets, and the N4B4 Cluster Using DFT Calculations

Gas detectors usually have electrochemical, infrared point, infrared imaging,semiconductor, ultrasonic, or holographic devises; in which, each type is used for properapplication [1]. Between all gaseous species, detection of the noble gasses becomes somewhatmore complicated; having no chemical interaction or considerable polar character (especially inthe case of the lighter gasses), sense of those species by semiconductor systems is more difficult.Due to this problem, in the present project we have tried to find a new semiconductor matter forsensing the noble gasses, by examining the sensitivity of N4B4 cluster, C20 fullerene, and thegraphene segment to these gases [2]. The results showed that argon and krypton complexes withthe graphene have the largest total distances with the carbon sheet (4.88 Å for Ar-graphene; and4.89 Å for Kr-graphene states), and it may reveal about a relatively weaker adsorption interactionbetween the graphene segment and each of those two atoms. On the other hand, the lowest totaldistance between the noble gas atom and the fullerene belongs to the neon-fullerene system withan amount of 3.10 Å showing the strongest adsorption state compared to the other parallelsystems (for the case of the fullerene). The other total distances are 4.45 Å, 5.00 Å, and 5.29 Åwhich belong to Ar-, Kr-, and He-fullerene systems respectively, resulting in the relatively weakadsorption interactions. Also, the results show that the sensitivity of the surface of the energy gapbetween the HOMO and LUMO, for the normal and the adsorbing systems are relatively higherfor the case of the N4B4 cluster; somehow the average of the /ΔEg/ for the N4B4-noble gases is0.0044 eV (0.0014 eV, -0.0087 eV, -0.0054 eV, and 0.002 eV, for He, Ne, Ar, and Kr,respectively) in comparison with those for the fullerene (0.0020 eV) or for the graphene (0.0014eV), and it indicates that the sensitivity of the N4B4 cluster to the noble gases and the potential ofthis cluster for being a sensor for detection these noble gases, are more than the consideredfullerene or graphene segment.

کلیدواژه ها:

Gas sensor ، Electrical conductivity ، C20 fullerene ، Graphene segment ، N4B4 cluster