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Chemical insight from density functional modeling of molecular adsorption: Tracking the bonding and diffusion of
Jonathan Wyrick1, T L Einstein2, Ludwig Bartels1
1Pierce Hall, University of California-Riverside, Riverside, California 92521, USA.
Abstract:
We present a method of analyzing the results of density functional modeling of molecular adsorption in terms of an analogue of molecular orbitals. This approach permits intuitive chemical insight into the adsorption process. Applied to a set of anthracene derivates (anthracene, 9,10-anthraquinone, 9,10-dithioanthracene, and 9,10-diselenonanthracene), we follow the electronic states of the molecules that are involved in the bonding process and correlate them to both the molecular adsorption geometry and the species' diffusive behavior. We additionally provide computational code to easily repeat this analysis on any system.
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