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Density functional theory study of NEXAFS spectra of 4-methylbenzenethiol molecule
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Shandong Normal University, China.
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2016 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 645, 164-168 p.Article in journal (Refereed) PublishedText
Abstract [en]

We have employed density functional theory (DFT) to calculate the carbon K-edge NEXAFS spectroscopy of 4-methylbenzenethiol (4-MBT) on gold surface. Polarization-dependent NEXAFS spectra of 4-MBT at different orientation angles are systematically analyzed. The π∗ resonance at 285 eV, which is the result of the transitions from 1s orbitals of carbon atoms in benzene ring to the lowest unoccupied molecular orbital (LUMO), is selected to study the orientation of 4-MBT molecule on the gold surface. In comparison with the experimental results, it is found that the benzene ring of 4-MBT is tilted by 33° with respect to the gold surface.

Place, publisher, year, edition, pages
Elsevier, 2016. Vol. 645, 164-168 p.
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-181429DOI: 10.1016/j.cplett.2015.12.005ISI: 000368828000029ScopusID: 2-s2.0-84953383366OAI: diva2:900583

QC 20160204

Available from: 2016-02-04 Created: 2016-02-02 Last updated: 2016-02-23Bibliographically approved

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Ma, Yong
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