A DFT Theoretical Study on the Structure Stability and Electronic Properties of Pristine and Al-doped B80 Buckyball as a Potentially Suitable Candidate for HCN Sensor

We have analysedthe adsorption of HCN molecule on pristine and Al-doped B80 buckyballby using density functional theory (DFT) calculations at the B3LYP with 6-31G(d) and 6-311++G(d,p) theoretical level [1]. HCN interaction undoped or doped (Al) B80 buckyball areexamined based on quantum mechanical calculations.Compared the calculated adsorption energy of HCN adsorbed on cap-B79Al system (-31.3Kcal.mol-1) with pristine, it is indicated that when the metal is doped on the B80 buckyball, theadsorption of HCN on surface is more favorable than pristine.In conclusion ,pristine and B79Al buckyball can be converted the presence of HCNmolecule directly to an electrical signal,and therefore,it can be potentially used as HCN sensor.In addition to, the structural and electronic parameters as well as the atoms in molecule(AIM) analysis are used to study the nature of interaction of HCN with the surface thebuckyball[2]. Based on the AIM results, a partial covalent nature for all the complexes isobserved expect frame-B79Al-HCN.We suggest that the B79Al could be a promising material for capture,storage and separationof the gasesbin the petroleum in dustry. The results have been proved that HCN molecule isstrongly bound to the B80. Moreover, it seems that the Al-doped B80 can be potentiallyintroduces as a new sensor of toxic HCN gas.

Keywords:

B80 buckyball-Adsorption-HCN-Doping-DFT_AIM