Density functional theory study of NEXAFS spectra of 4-methylbenzenethiol molecule
2016 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 645, 164-168 p.Article in journal (Refereed) PublishedText
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.
IdentifiersURN: urn:nbn:se:kth:diva-181429DOI: 10.1016/j.cplett.2015.12.005ISI: 000368828000029ScopusID: 2-s2.0-84953383366OAI: oai:DiVA.org:kth-181429DiVA: diva2:900583
QC 201602042016-02-042016-02-022016-02-23Bibliographically approved