An experimental and theoretical study of adenine adsorption on Au(111)

Acres, Robert G.; Cheng, Xun; Beranová, Klára; Bercha, Sofiia; Skála, Tomáš; Matolín, Vladimír; Xu, Ye; Prince, Kevin C.; Tsud, Nataliya

doi:10.1039/c7cp08102b

An experimental and theoretical study of adenine adsorption on Au(111)

Journal Article · Mon Jan 01 04:00:00 EST 2018 · Physical Chemistry Chemical Physics. PCCP (Print)

DOI:https://doi.org/10.1039/c7cp08102b· OSTI ID:1492843

^[1]; Cheng, Xun ^[2]; Beranová, Klára ^[3]; Bercha, Sofiia ^[4]; ^[4]; ^[4]; ^[2]; ^[1]; ^[4]

Elettra-Sincrotrone Trieste S.C.p.A.; Basovizza; Italy
Cain Department of Chemical Engineering; Louisiana State University; Baton Rouge; USA
Elettra-Sincrotrone Trieste S.C.p.A.; Basovizza; Italy; Charles University; Faculty of Mathematics and Physics
Charles University; Faculty of Mathematics and Physics; Department of Surface and Plasma Science; 18000 Prague 8; Czech Republic

A model study of adenine adsorption on the Au(111) surface is reported for molecular adlayers prepared by evaporation in vacuum and deposition from saturated aqueous solution. The electronic structure and adsorption geometry of the molecular films were studied experimentally by X-ray photoelectron spectroscopy and near edge X-ray absorption fine structure spectroscopy. Adsorption models are proposed for the adlayers arising from the different preparation methods. Density functional theory calculations were used to examine both parallel and upright adenine adsorption geometries, supply additional information on the bond strength, and identify which atom is involved in bonding to Au(111). In the case of deposition in vacuum, the adenine molecule is bound via van der Waals forces to Au(111) with the molecular plane parallel to the surface, consistent with the published scanning tunneling microscopy data on this system. The most stable parallel adenine configuration was found to have an adsorption energy of ca. -1.1 eV using the optB86b-vdW functional. For adenine deposition from aqueous solution, the adlayer is disordered, with molecules in an upright geometry, and with an adsorption energy of ca. -1.0 eV, coordinated via the imino N3 nitrogen atom. The present study contributes to the substantial literature of model studies of adenine on Au(111), complementing the existing knowledge with information on electronic structure, bonding geometry and adsorption energy of this system.

Research Organization:: Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: AC02-05CH11231

OSTI ID:: 1492843

Journal Information:: Physical Chemistry Chemical Physics. PCCP (Print), Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Issue: 7 Vol. 20; ISSN 1463-9076; ISSN PPCPFQ

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

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