Borospherene Molecular Device for Detection of n-Butylamine Vapors – A DFT Study

The electronic properties and the adsorption behavior of n-butylamine on B
₄₀
borospherene molecular device are studied using the density functional theory in combination with the non-equilibrium Green's function method. The device density of states spectrum demonstrates the variation in peak maxima, and the molecular orbitals between the borospherene base material and the target vapor show the transfer of electrons. I-V characteristics confirm the variation in the current upon adsorption of n-butylamine vapor molecules on borospherene device. The findings from the quantum chemical studies infer that borospherene molecular device may be used to detect n-butylamine vapors in the trace level.