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Theoretical study of para-nitro-aniline adsorption on the Au(111) surface
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Institute of Chemical and Physical Processes, Italy.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Institute of Chemistry of Organometallic Compounds, Italy.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
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2016 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 649, 124-132 p.Article in journal (Refereed) PublishedText
Abstract [en]

The electronic structure, bonding properties and dynamics of para-nitro-aniline (PNA) adsorbed on the Au(111) surface for a sub-monolayer coverge have been investigated by density-functional theory (DFT) static calculations and quantum molecular dynamics simulations. Four main adsorption geometries have been identified by DFT energy optimization with the gradient corrected PBE functional and accounting for the role of the van del Waals (vdW) interaction. Quantum dynamics calculations starting from the four different structures have been performed at room temperature to estimate the relative stability of the adsorbates and the presence of barriers for their interconversion. Quantum simulations suggest that the most stable adsorption geometry at room temperature is that of PNA with a slightly distorted molecular plane almost parallel to the Au(111) surface. In a second less populated configuration the PNA molecule interacts with the substrate by its NO2 group while the molecular plane is orthogonal to the surface. The N 1s electron photoemission spectrum has been simulated for the identified adsorbate geometries and a measurable variation of the absolute and relative chemical shift for the two nitrogen atoms in comparison with the known values for PNA in gas phase is predicted.

Place, publisher, year, edition, pages
Elsevier, 2016. Vol. 649, 124-132 p.
Keyword [en]
Au(111), Para-nitro-aniline, PNA, Quantum molecular dynamics, Surface adsorption, X-ray computational spectroscopy, Adsorbates, Adsorption, Aniline, Chemical bonds, Chemical shift, Computation theory, Computational chemistry, Electronic structure, Geometry, Molecular dynamics, Nitrogen, Quantum chemistry, Quantum theory, Van der Waals forces, Au(1 1 1 ), Computational spectroscopy, Density functional theory
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-186918DOI: 10.1016/j.susc.2016.01.008ISI: 000379097000018ScopusID: 2-s2.0-84962307551OAI: diva2:929928

QC 20160520

Available from: 2016-05-20 Created: 2016-05-16 Last updated: 2016-08-15Bibliographically approved

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Li, CuiMonti, SusannaRinkevicius, ZilvinasÅgren, Hans
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