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Article Dans Une Revue Journal of Physical Chemistry C Année : 2010

AuS and SH Bond Formation/Breaking during the Formation of Alkanethiol SAMs on Au(111): A Theoretical Study

Résumé

The bonding of propanethiol mols. on a Au(111) surface is studied using period DFT calcns. within the framework of the model for chem. bond breaking that was recently proposed. The S-H bond breaking and the Au-S bond formation are analyzed through the evolution of the d. of states. The energetics confirms the complexity of the reaction emerging from the interthiol chain interaction. The formation of a self-assembled monolayer is explained through a two-step mechanism, S-H bond breaking and Au-S bond formation. The prodn. of H2 is more favorable than the formation of Au-H species. The bonding and antibonding electronic states of the S-H bond were identified and their evolutions during the process of bond breaking carefully analyzed. The corresponding bonding and antibonding states for the C-S bond are practically not affected during this process, indicating that the bond is preserved. The s orbital of the hydrogen atom strongly interacts with the gold surface and finally a Au-H bond is formed. [on SciFinder(R)]

Domaines

Catalyse
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Dates et versions

hal-00604807 , version 1 (29-06-2011)

Identifiants

Citer

Frederik Tielens, Elizabeth Santos. AuS and SH Bond Formation/Breaking during the Formation of Alkanethiol SAMs on Au(111): A Theoretical Study. Journal of Physical Chemistry C, 2010, 114 (20), pp.9444-9452. ⟨10.1021/jp102036r⟩. ⟨hal-00604807⟩
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