Chemical insight from density functional modeling of molecular adsorption: Tracking the bonding and diffusion of anthracene derivatives on Cu(111) with molecular orbitals

Journal Article · Sat Mar 14 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4906048· OSTI ID:22415476

Wyrick, Jonathan; Bartels, Ludwig ^[1]; Einstein, T. L. ^[2]

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1. Pierce Hall, University of California-Riverside, Riverside, California 92521 (United States)
2. Department of Physics and Condensed Matter Theory Center, University of Maryland, College Park, Maryland 20742-4111 (United States)

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.

• OSTI ID: 22415476
• Journal Information: Journal of Chemical Physics, Vol. 142, Issue 10; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ADSORPTION
ANTHRACENE
ANTHRAQUINONES
CHEMICAL BONDS
DENSITY FUNCTIONAL METHOD
DIFFUSION
ELECTRONIC STRUCTURE
MOLECULES