What is it about?
This manuscript represents an advance into the study of the effect of various ligands on the structure of thiolated Au18 clusters. The experimental structure of thiolated Au18 cluster is protected by 14 cyclohexylthiol ligands but it request a lot of memory and calculation time. Therefore, it is important to know whether -SCH3 ligand is a reliable one ; -SCH3 ligand reduces the computational time but it is important to study its effect on the calculated frequencies.
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Why is it important?
This work establishes that -SCH3 ligands reproduce the structural properties of the experimental Au18 cluster protected by cyclohexylthiol ligands.
Perspectives
The effect of ligands on the structure, and some properties as vibration normal modes has been studied by us and the obtained results establish that chirality is not the main feature to take into account; The distortion induced by different ligands depends on the presence of oxygen atoms, and phenyl rings. Theoretical calculations might need to verify the correctness of the simplification of the experimental ligands during calculations.
Dr Alfredo Tlahuice
University Autonomous Nuevo Leon
Read the Original
This page is a summary of: Ligand effects on the structure and vibrational properties of the thiolated Au18 cluster, Progress in Natural Science Materials International, October 2016, Elsevier,
DOI: 10.1016/j.pnsc.2016.09.008.
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