Interaction of gaseous nitric acid and water on thiolbased molecular overlayers adsorbed on C70

Abstract

We present a theoretical study dedicated to analyzing the stability and interaction of nitric acid and water over superposed molecular layers on the basis of C 70 adsorbed thiols. We find that the interaction strength and stability of these layers vary notably with the terminal groups present in the alkaloethols. The mixed coatings formed by the coadsorption of the CH 3 , OH and NH 2 terminated alkaloethols of the same length are analyzed, revealing specific trends in their associative behavior. Our calculations of the functional theory of density (DFT) reveal that these systems can remain adsorbed to nitric acid. Molecular dynamics simulations based on the Born-Oppenheimer approach calculations were made to observe the interaction of nitric acid with water at room temperature. An analysis of the infrared spectra of nitric acid revealed a tendency to change upon interaction with water.