Abstract
The density functional theory is used to explore structural, energetic, vibrational, and optical properties of thiolated gold clusters (MeSAu)x with x = 2-12. Clusters up to (MeSAu)4 adopt Au-S ring conformations, and crownlike structures are formed for larger sizes. The clusters are essentially polymeric and show convergence in structural and energetic properties at (MeSAu)4. The nature of the Au-S bond is polar covalent with a degree of cyclic electron delocalization. Vibrational analysis reveals characteristic Au-S stretch vibrations at approximately 300 cm(-1). Effects of ligand substitution are studied in the case of the tetramer by comparing the results for methylthiolate with hexylthiolate, benzenethiolate, and glutathionate (GS). The choice of ligand has clear effects on electronic properties. For example, the optical gap is approximately 1.5 eV lower for (GSAu)4 than for (MeSAu)4.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
