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Atomic adsorption on pristine graphene along the Periodic Table of Elements - From PBE to non-local functionals
Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia..
Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia.;CEST Kompetenzzentrum Elektrochem Oberfiachentecn, Viktor Kaplan Str 2,Sect A, A-2700 Wiener Neustadt, Austria..
Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia..
Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia.;Serbian Acad Arts & Sci, Knez Mihajlova 35, Belgrade 11000, Serbia..
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2018 (English)In: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 436, p. 433-440Article in journal (Refereed) Published
Abstract [en]

The understanding of atomic adsorption on graphene is of high importance for many advanced technologies. Here we present a complete database of the atomic adsorption energies for the elements of the Periodic Table up to the atomic number 86 (excluding lanthanides) on pristine graphene. The energies have been calculated using the projector augmented wave (PAW) method with PBE, long-range dispersion interaction corrected PBE (PBE+D2, PBE+D3) as well as non-local vdW-DF2 approach. The inclusion of dispersion interactions leads to an exothermic adsorption for all the investigated elements. Dispersion interactions are found to be of particular importance for the adsorption of low atomic weight earth alkaline metals, coinage and s-metals (11th and 12th groups), high atomic weight p-elements and noble gases. We discuss the observed adsorption trends along the groups and rows of the Periodic Table as well some computational aspects of modelling atomic adsorption on graphene.

Place, publisher, year, edition, pages
ELSEVIER SCIENCE BV , 2018. Vol. 436, p. 433-440
Keywords [en]
Graphene, Adsorption, Atomic adsorption, Periodic Table of Elements, Dispersion interactions
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-350485DOI: 10.1016/j.apsusc.2017.12.046ISI: 000425723100050OAI: oai:DiVA.org:uu-350485DiVA, id: diva2:1206524
Funder
Swedish Research Council, 348-2012-6196]Swedish Research Council, 2014-5993]Carl Tryggers foundation Available from: 2018-05-17 Created: 2018-05-17 Last updated: 2018-05-17Bibliographically approved

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Johansson, BörjeSkorodumova, Natalia V.

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