Quantum chemical cluster models for chemi- and physisorption of chlorobenzene on Si(111)-7x7
- Motivated by recent atomic manipulation experiments, we report quantum chemical calculations for chemi- and physisorption minima of chlorobenzene on the Si(111)-7x7 surface. A density functional theory cluster approach is applied, using the B3LYP hybrid functional alongside Grimme's empirical dispersion corrections (D3). We were able to identify chemisorption sites of binding energies of 1.6 eV and physisorption energies of 0.6 eV, both in encouraging agreement with the trend of experimental data. The cluster approach opens up the possibility of a first-principles based dynamical description of STM manipulation experiments on this system, the interpretation of which involves both the chemi- and physisorbed states. However, we found that special care has to be taken regarding the choice of clusters, basis sets, and the evaluation of the dispersion corrections.
Author details: | Manuel Martin UtechtORCiDGND, Tianluo Pan, Tillmann KlamrothORCiDGND, Richard E. Palmer |
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DOI: | https://doi.org/10.1021/jp504208d |
ISSN: | 1089-5639 |
Pubmed ID: | https://pubmed.ncbi.nlm.nih.gov/24914960 |
Title of parent work (English): | The journal of physical chemistry : A, Molecules, spectroscopy, kinetics, environment & general theory |
Publisher: | American Chemical Society |
Place of publishing: | Washington |
Publication type: | Article |
Language: | English |
Year of first publication: | 2014 |
Publication year: | 2014 |
Release date: | 2017/03/27 |
Volume: | 118 |
Issue: | 33 |
Number of pages: | 6 |
First page: | 6699 |
Last Page: | 6704 |
Funding institution: | Deutsche Forschungsgemeinschaft [SFB 658] |
Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
Peer review: | Referiert |