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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.

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Author:Manuel Utecht, Tianluo Pan, Tillmann Klamroth, Richard E. Palmer
ISSN:1089-5639 (print)
Pubmed Id:http://www.ncbi.nlm.nih.gov/pubmed?term=24914960
Parent Title (English):The journal of physical chemistry : A, Molecules, spectroscopy, kinetics, environment & general theory
Publisher:American Chemical Society
Place of publication:Washington
Document Type:Article
Year of first Publication:2014
Year of Completion:2014
Release Date:2017/03/27
First Page:6699
Last Page:6704
Funder:Deutsche Forschungsgemeinschaft [SFB 658]
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Peer Review:Referiert