Search results for "F170 Physical Chemistry"
showing 2 items of 2 documents
Mechanisms of covalent dimerization on a bulk insulating surface
2017
Combining density functional theory and high resolution NC-AFM experiments, we have studied the on surface reaction mechanisms' responsible for the covalent dimerization of 4-iodobenzoic acid (IBA) organic molecules on the calcite (10.4), insulating surface. When annealed at 580 K, the Molecules assemble in one-dimensional chains of covalently bound dimers: The chains have a unique orientation and result from a complex set of processes, including a nominally rather. costly double dehalogenation reaction followed by dimerization. First, focusing on the latter two processes and using the nudged elastic band method, we analyze a number of possible mechanisms involving one and two molecules, an…
Focus on the Essential: Extracting the Decisive Energy Barrier of a Complex Process
2019
Molecular processes at surfaces can be composed of a rather complex sequence of steps. The kinetics of even seemingly simple steps are demonstrated to depend on a multitude of factors, which prohibits applying a simple Arrhenius law. This complexity can make it challenging to experimentally determine the kinetic parameters of a single step. However, a molecular-level understanding of molecular processes such as structural transitions requires elucidating the atomistic details of the individual steps. Here, a strategy is presented to extract the energy barrier of a decisive step in a very complex structural transition by systematically addressing all factors that impact the transition kineti…