title: Ionization-enhanced decomposition of 2,4,6-trinitrotoluene (TNT) molecules.
abstract: The unimolecular decomposition reaction of TNT can in principle be used to design ways to either detect or remove TNT from the environment. Here, we report the results of a density functional theory study of possible ways to lower the reaction barrier for this decomposition process by ionization, so that decomposition and/or detection can occur at room temperature. We find that ionizing TNT lowers the reaction barrier for the initial step of this decomposition. We further show that a similar effect can occur if a positive moiety is bound to the TNT molecule. The positive charge produces a pronounced electron redistribution and dipole formation in TNT with minimal charge transfer from TNT to the positive moiety.
authors.affiliation: Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA. bin.wang@vanderbilt.edu
authors.forename: Bin
authors.initials: B
authors.lastname: Wang
authors.forename: David
authors.initials: D
authors.lastname: Wright
authors.forename: David
authors.initials: D
authors.lastname: Cliffel
authors.forename: Richard
authors.initials: R
authors.lastname: Haglund
authors.forename: Sokrates T
authors.initials: ST
authors.lastname: Pantelides