Artículo
Adsorption of methanethiol on Au(111): role of Hydrogen bonds
Lustemberg, Pablo German
; Abufager, Paula Natalia
; Martiarena, Maria Luz
; Busnengo, Heriberto Fabio
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Fecha de publicación:
09/2014
Editorial:
Elsevier
Revista:
Chemical Physics Letters
ISSN:
0009-2614
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
Through Density Functional Theory calculations (with and without long range dispersion corrections) we investigate and compare the stability of a large set of structures involving methanetiol molecularly adsorbed on Au(1 1 1). In particular, we consider possible cooperative effects like the formation of dimers and chains of molecules interacting through SH⋯SH H-bonds. We conclude that structures of dimer H-bonds are the most stable ones for molecular coverages 1/6 ≲θ≤ 1/3. For this range of coverages, a dimer H-bond moiety can act as a precursor for the S-H bond scission process through a cooperative H transfer mechanism.
Palabras clave:
Methanethiol
,
H-Bond
,
Dimer
,
Dft+D
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Articulos(CCT - PATAGONIA NORTE)
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - PATAGONIA NORTE
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - PATAGONIA NORTE
Articulos(IFIR)
Articulos de INST.DE FISICA DE ROSARIO (I)
Articulos de INST.DE FISICA DE ROSARIO (I)
Citación
Lustemberg, Pablo German; Abufager, Paula Natalia; Martiarena, Maria Luz; Busnengo, Heriberto Fabio; Adsorption of methanethiol on Au(111): role of Hydrogen bonds; Elsevier; Chemical Physics Letters; 610-611; 9-2014; 381-387
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