a quantum mechanical analysis of the electronic response of bn nanocluster to formaldehyde

a quantum mechanical analysis of the electronic response of bn nanocluster to formaldehyde

it has been previously demonstrated that the electronic properties of pristine bn nanotubes and graphene-like sheets are not sensitive toward presence of h₂co gas. here, the adsorption of h₂co on the external surface of b₁₂n₁₂ nano-cage is studied using x3lyp and minnesota density functional calculations. three different adsorption behaviors were found including physisorption, chemisorption, and chemical functionalization. gibbs free energy changes at room temperature and 1 atm pressure is in the range of -0.07 to -2.00 ev (x3lyp). the homo-lumo energy gap of the cluster dramatically decreases after the h₂co chemisorption. thus, b₁₂n₁₂ nanocluster may be used in gas sensor devices for h₂co detection.