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

The Journal of Chemical Physics
Jonathan WyrickLudwig Bartels

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.

References

Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Dec 15, 1992·Physical Review. B, Condensed Matter·J Neugebauer, M Scheffler
Jan 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Jul 13, 2004·Physical Review Letters·M DionB I Lundqvist
Oct 26, 2005·Physical Review Letters·Ki-Young KwonTalat S Rahman
Aug 19, 2006·Science·Greg PawinLudwig Bartels
Jan 20, 2007·Science·K L WongT S Rahman
Sep 20, 2007·Journal of the American Chemical Society·Greg PawinLudwig Bartels
Oct 29, 2008·Journal of the American Chemical Society·Greg PawinLudwig Bartels
Apr 1, 2009·Journal of the American Chemical Society·Ki-Young KwonLudwig Bartels
Aug 5, 2010·Nano Letters·Zhihai ChengLudwig Bartels
Sep 14, 2010·Journal of the American Chemical Society·Zhihai ChengLudwig Bartels
Sep 28, 2010·Physical Review Letters·Zhihai ChengLudwig Bartels
Dec 3, 2010·Nature Chemistry·Ludwig Bartels
Apr 1, 2009·Nature Chemistry·J K NørskovC H Christensen
Jan 20, 2010·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Jiří KlimešAngelos Michaelides
Mar 12, 2011·Journal of Physics. Condensed Matter : an Institute of Physics Journal·J EnkovaaraK W Jacobsen
May 24, 2011·The Journal of Chemical Physics·Fang HuPimo He
Jun 17, 2011·Nano Letters·Jonathan WyrickLudwig Bartels
Feb 25, 2009·Journal of Physics. Condensed Matter : an Institute of Physics Journal·D C LangrethT Thonhauser
Mar 23, 2012·Nature Chemistry·Md Zakir HossainMark C Hersam
Apr 27, 2012·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Duy LeTalat S Rahman
Oct 4, 2012·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Per Hyldgaard, Talat S Rahman
Oct 4, 2012·Journal of Physics. Condensed Matter : an Institute of Physics Journal·P LazićS Blügel
Jan 10, 2013·Annual Review of Physical Chemistry·Millicent B Smith, Josef Michl
Mar 5, 2014·The Journal of Chemical Physics·Javier CarrascoAlexandre Tkatchenko
May 9, 2014·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Robert A DiStasioAlexandre Tkatchenko
May 17, 2014·The Journal of Chemical Physics·Axel D Becke
Jul 22, 2014·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Jonas Björk, Sven Stafström

❮ Previous
Next ❯

Citations

Jan 18, 2017·Chemical Reviews·Xavier BoujuAndré Gourdon
Nov 16, 2018·Nano Letters·Jonathan WyrickRichard M Silver

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

IARC Monographs on the Evaluation of the Carcinogenic Risk of Chemicals to Humans
The Journal of Chemical Physics
Patrick Shea, Hans Jürgen Kreuzer
© 2021 Meta ULC. All rights reserved