Abstract
Based on first principles density functional calculations we have studied the effect of ligand attachment on eight atom gold clusters of two-dimensional (2D) and three-dimensional (3D) geometries. Recent experimental synthesis of this magic numbered cluster using glutathione [Muhammed et al., Nano Res. 1, 333 (2008)] has instigated this investigation. We have chosen ethyl mercaptan (CH3-CH2SH) as the ligand which is the simplified form of glutathione (HO2CCH2NHCOCH(NH2)-CH2CH2CONHCH(CO2H)-CH2SH). We have analyzed the energetics, sd-hybridization, density of states and charge density distributions of the bare and ligand-capped clusters. Our findings indicate that attachment of ethyl mercaptan ligands on eight atom gold clusters enhances the stability of planar 2D geometries over 3D like structure.
Highlights
Nanoclusters are systems of profound research interest since they offer a plethora of applications in various fields such as nanocatalysis, biomedical sciences and in nanotechnology industry in general.[1,2] Though several investigations have been conducted to understand the properties of these clusters, several challenges still remain
In the present study based on first principles density functional theory (DFT) calculations, we investigate the effect of ligand capping on the results of the earlier studies on the stabilization of 2D and 3D geometries
We have carried out first principles DFT calculations on the effect of ligand attachment to 8-atom Au-clusters
Summary
Nanoclusters are systems of profound research interest since they offer a plethora of applications in various fields such as nanocatalysis, biomedical sciences and in nanotechnology industry in general.[1,2] Though several investigations have been conducted to understand the properties of these clusters, several challenges still remain. Au nanoclusters have received a lot of attention due to a highly promising and reliable utilization owing to their long term stability, easy synthesis and favorable chemical modifications.[4,5,6] They have gathered a lot of interest as system of choice in nanoscale electronics.[7] The properties exhibited by the gold clusters are found to be extremely sensitive to the size, structure and dimension of the cluster This led to extensive research to determine the size N at which the 3D geometries become energetically more favorable over the 2D geometries. This has been anticipated to occur due to the relativistic effect in gold which results in a strong sd-hybridization leading to a delocalization of the d-electrons over the volume of the cluster which in turn produces a stronger d-d interaction of neighboring Au atoms.[21]
Sign-in/Register to view highlights & summary 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 call
