Search results for "pintarakenteet"
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Enhanced Surface Ligands Reactivity of Metal Clusters by Bulky Ligands for Controlling Optical and Chiral Properties.
2021
Surface ligands play critical roles in determining the surface properties of metal clusters. However, modulating the properties and controlling the surface structure of clusters through surface‐capping agent displacement remain a challenge. In this work, a silver cluster, [Ag 14 (SPh(CF 3 ) 2 ) 12 (PPh 3 ) 4 (DMF) 4 ] ( Ag 14 ‐DMF , where HSPh(CF 3 ) 2 is 3,5‐bis(trifluoromethyl)benzenethiol, PPh 3 is triphenylphosphine and DMF is N,N‐Dimethylformamide), with weakly coordinated DMF ligands on the surface silver sites, was synthesized by using a mixed ligands strategy (bulky thiolates, phosphines and small solvents). The as‐prepared Ag 14 ‐DMF is a racemic mixture of chiral molecules. Owing …
Elucidating the ligand shell structure and dynamics of Au683MBA32 gold nanocluster using molecular dynamics simulations
2017
Synthesising novel gold nanoparticles and -clusters can be often easier than characterising them, and after experimental analysis many options for the possible molecular formula of the cluster may remain as equally valid options. These options may be investigated by quantum computational means, such as density functional theory, but since DFT includes the electronic interactions, this might take time and excessive effort if the amount of options is large. In this thesis a new way of easing the computational task is introduced by a novel method, that combines a guessing algorithm and molecular dynamics simulations. The algorithm produces possible structures by utilising existing structures o…