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On the kinetics and thermodynamics of S–X (X = H, CH3, SCH3, COCH3, and CN) cleavage in the formation of self-assembled monolayers of alkylthiols on Au(111)

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Abstract

Abounding potential technological applications is one of the many reasons why adsorption of aliphatic thiols on gold surface is a subject of intense research by many research groups. Understanding and exploring the nature of adsorbed species, the site of adsorption and the nature of interaction between adsorbed species and the gold surface using experimental and theoretical investigations is an active area of pursuit. However, despite a large number of investigations to understand the atomistic structures of thiols on Au(111), some of the basic issues are still unaddressed. For instance, there is still no clear information about the mechanism of adsorption of alkylthiol on gold surface. Furthermore, the reactivity and mechanism of adsorption of alkylthiol is likely to differ when gold adatoms and/or vacancies in the gold layers are considered. In this work, we have tackled these issues by computing the stationary states involved in the thiols adsorption in order to shed light on the kinetics aspects of adsorption process. In this respect, we have considered a variety of thiols into consideration such as methylthiol, dimethylsulfide, dimethyldisulfide, thioacetates, and thiocyanates. We have also considered the cleavage mechanism in the clean and the reconstructed surface scenario and the structure, energetics and spin densities have been computed using electronic structure calculations. For all the studied cases, an homolytic cleavage of CH3S–X (X = H, CH3, SCH3, CN, and COCH3) bond has been found to occur upon adsorption on the gold surface.

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Acknowledgments

GR would like to acknowledge the financial support from the Government of India through Department of Science and Technology (SR/S1/IC-41/2010) and generous computational resources from Indian Institute of Technology Bombay. MJ thanks Indian Institute of Technology Bombay for financial support through Institute Post Doctoral Fellowship. FT acknowledges FP7-STREP: MOLSPINQIP–ICT-211284 ‘Molecular Spin Clusters for Quantum Information Processing’, ERC-2010-AdG—no 267746 MolNanoMaS—’Molecular Nanomagnets at Surfaces: Novel Phenomena for Spin-based Technologies’, and PRIN 2008—FZK5AC, ‘Strutture molecolari e nanocristalline con funzionalità magnetiche, foto-magnetiche e foto-emettitrici e loro organizzazione su superfici, in film polimerici o in sol–gel’.

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  1. Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai, 400076, India

    Madhavan Jaccob & Gopalan Rajaraman

  2. Dipartimento di Chimica, Polo Scientifico, INSTM Università degli Studi di Firenze, via della Lastruccia 3, 50019, Sesto fiorentino, Italy

    Federico Totti

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  1. Madhavan Jaccob
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  2. Gopalan Rajaraman
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Correspondence to Gopalan Rajaraman or Federico Totti.

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Dedicated to Professor Vincenzo Barone and published as part of the special collection of articles celebrating his 60th birthday.

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Jaccob, M., Rajaraman, G. & Totti, F. On the kinetics and thermodynamics of S–X (X = H, CH3, SCH3, COCH3, and CN) cleavage in the formation of self-assembled monolayers of alkylthiols on Au(111). Theor Chem Acc 131, 1150 (2012). https://doi.org/10.1007/s00214-012-1150-x

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