Author: Hannu Hakkinen

0000000000630425

AUTHOR

Hannu Hakkinen

A General Method for Structure Prediction of Metal-Ligand Interfaces of Hybrid Nanoparticles

<p> </p><p>Hybrid metal nanoparticles, consisting of a nano-crystalline metal core and a protecting shell of organic ligand molecules, have applications in diverse areas such as biolabeling, catalysis, nanomedicine, and solar energy. Despite a rapidly growing database of experimentally determined atom-precise nanoparticle structures and their properties, there has been no successful, systematic way to predict the atomistic structure of the metal-ligand interface. Here, we devise and validate a general method to predict the structure of the metal-ligand interface of ligand-stabilized gold and silver nanoparticles, based on information about local chemical environments of at…

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A Homoleptic Alkynyl‐Ligated [Au13Ag16L24]3‐ Cluster as a Catalytically Active Eight‐Electron Superatom

A brand new alkynylated cluster [Au 13 Ag 16 (C 10 H 6 NO) 24 ] 3- is prepared by NaBH 4 mediated reduction method. The AuAg clusters are confirmed by various sophisticated characterization techniques. It manifested the unique metal framework of “Au center @Ag 12 @Au 12 Ag 4 ” is protected by 24 atypical alkyne ligands L (L = C 10 H 6 NO). The ligands were found to construct a unique type of motif L-(Ag)-Au-(Ag)-L at the cluster interface, where, the alkyne (C≡C) group of each L was linked by sharing an Au atom through the σ bonds and each C≡C group was discretely connected to chemically different Ag atom (Ag icosahedral /Ag cap ) through π bonds. The electronic and optical properties of [A…

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Monte Carlo Simulations of Au38(SCH3)24 Nanocluster Using Distance-Based Machine Learning Methods

<div> <div> <div> <p>We present an implementation of distance-based machine learning (ML) methods to create a realistic atomistic interaction potential to be used in Monte Carlo simulations of thermal dynamics of thiolate (SR) protected gold nanoclusters. The ML potential is trained for Au38(SR)24 by using previously published, density functional theory (DFT) -based, molecular dynamics (MD) simulation data on two experimentally characterized structural isomers of the cluster, and validated against independent DFT MD simulations. This method opens a door to efficient probing of the configuration space for further investigations of thermal-dependent electronic and opti…

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