http://www.cnr.it/ontology/cnr/individuo/prodotto/ID2043
Ab initio structural and electronic analysis of CH3SH self-assembled on a Cu(110) substrate (Articolo in rivista)
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- Ab initio structural and electronic analysis of CH3SH self-assembled on a Cu(110) substrate (Articolo in rivista) (literal)
- Anno
- 2007-01-01T00:00:00+01:00 (literal)
- Alternative label
D'Agostino, S; Chiodo, L; Della Sala, F; Cingolani, R; Rinaldi, R (2007)
Ab initio structural and electronic analysis of CH3SH self-assembled on a Cu(110) substrate
(literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- D'Agostino, S; Chiodo, L; Della Sala, F; Cingolani, R; Rinaldi, R (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Note
- ISI Web of Science (WOS) (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- Univ Salento, Distretto Tecnol ISUFI, CNR INFM, Natl Nanotechnol Lab, I-73100 Lecce, Italy (literal)
- Titolo
- Ab initio structural and electronic analysis of CH3SH self-assembled on a Cu(110) substrate (literal)
- Abstract
- Ab initio Density Functional Theory calculations are here reported to characterize the adsorption of methanethiol at the Cu (110) surface. Theoretical results suggest that the binding of the adsorbate to the substrate is rather weak and the molecular geometry is correspondingly almost unaffected by the adsorption. Otherwise, when CH3SH deprotonates producing methanethiolate, a stronger chemical bond is realized between the sulfur atom of CH3S radical and Cu surface atoms. A detailed study of structural and electronic properties of methanethiolate on Cu (110) for a p (2 x 2) and a c (2 x 2) overlayer structure has been carried out. We find that, in the most stable configuration, the molecule adsorbs in the shortbridge site. The chemical bond arises due to a strong hybridization among p orbitals of sulfur and d states from the substrate, as it is deduced by an analysis of partial densities of states and charge densities. (literal)
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