Desorption induced by low energy charge carriers on Si(111)-7 x 7
- We use clusters for the modeling of local ion resonances caused by low energy charge carriers in STM-induced desorption of benzene derivates from Si(111)-7 x 7. We perform Born-Oppenheimer molecular dynamics for the charged systems assuming vertical transitions to the charged states at zero temperature, to rationalize the low temperature activation energies, which are found in experiment for chlorobenzene. Our calculations suggest very similar low temperature activation energies for toluene and benzene. For the cationic resonance transitions to physisorption are found even at 0 K, while the anion remains chemisorbed during the propagations. Further, we also extend our previous static quantum chemical investigations to toluene and benzene. In addition, an in depth analysis of the ionization potentials and electron affinities, which are used to estimate resonance energies, is given.
Author details: | Manuel Martin UtechtORCiDGND, Tina Gaebel, Tillmann KlamrothORCiDGND |
---|---|
DOI: | https://doi.org/10.1002/jcc.25607 |
ISSN: | 0192-8651 |
ISSN: | 1096-987X |
Pubmed ID: | https://pubmed.ncbi.nlm.nih.gov/30365166 |
Title of parent work (English): | Journal of computational chemistry : organic, inorganic, physical, biological |
Subtitle (English): | first principles molecular dynamics for benzene derivates |
Publisher: | Wiley |
Place of publishing: | Hoboken |
Publication type: | Article |
Language: | English |
Date of first publication: | 2018/10/26 |
Publication year: | 2018 |
Release date: | 2021/06/30 |
Tag: | Born-Oppenheimer MD; STM-induced reactions; Si(111)-7x7; cluster models |
Volume: | 39 |
Issue: | 30 |
Number of pages: | 9 |
First page: | 2517 |
Last Page: | 2525 |
Funding institution: | Deutsche ForschungsgemeinschaftGerman Research Foundation (DFG) [KL-1387/3-1] |
Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
DDC classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
Peer review: | Referiert |