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Quantum mechanics capacitance molecular mechanics modeling of core-electron binding energies of methanol and methyl nitrite on Ag(111) surface
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0001-6508-8355
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
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2016 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 145, no 2, 024703Article in journal (Refereed) Published
Abstract [en]

We study a newly devised quantum mechanics capacitance molecular mechanics ( QMCMM) method for the calculation of core-electron binding energies in the case of molecules adsorbed on metal surfaces. This yet untested methodology is applied to systems with monolayer of methanol/methyl nitrite on an Ag(111) surface at 100 K temperature. It was found out that the studied C, N, and O 1s core-hole energies converge very slowly as a function of the radius of the metallic cluster, which was ascribed to build up of positive charge on the edge of the Ag slab. Further analysis revealed that an extrapolation process can be used to obtain binding energies that deviated less than 0.5 eV against experiments, except in the case of methanol O 1s where the difference was as large as 1.8 eV. Additional QM-cluster calculations suggest that the latter error can be connected to the lack of charge transfer over the QM-CMM boundary. Thus, the results indicate that the QMCMM and QM-cluster methods can complement each other in a holistic picture of molecule-adsorbate core-ionization studies, where all types of intermolecular interactions are considered.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2016. Vol. 145, no 2, 024703
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-193238DOI: 10.1063/1.4956449ISI: 000381153600036PubMedID: 27421423ScopusID: 2-s2.0-84978481269OAI: diva2:1033929

QC 20161010

Available from: 2016-10-10 Created: 2016-09-30 Last updated: 2016-10-10Bibliographically approved

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Li, XinRinkevicius, ZilvinasÅgren, Hans
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