Research Projects Supported by HKU's High Performance Computing Facilities
 
Researchers:
Mr Y H Chui and Professor K Y Chan, Department of Chemistry
Project Title:
Molecular Simulations of Alloy Nanoparticles
 
Project Description:

Molecular simulations of platinum-cobalt bimetallic nanoparticles consisting of 250 atoms have been performed. A many-body and semi-empirical Sutton-Chen (SC) potential was used to model the interatomic interaction in the metallic system. The relationship between the distribution of two kinds of atoms and the structural preference was investigated.

 
Project Duration:
4 months
 
Project Significance:

Platinum-cobalt nanoparticles, which have promising application to new optical and magnetic storage device and catalysis, is a hot topic in nano-material research. Investigating the relationship between atomic distribution and structural preference is important for us to understand the chemical and physical properties of platinum-cobalt nanoparticles.

 

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Results Achieved:

Nanoparticles with three atomic ratios (1:3, 1:1 and 3:1) were studied. The relationship between the distribution of two kinds of atoms and the structural preference was investigated. A high amount of platinum and cobalt atoms in the core causes fcc and polytetrahedral structures respectively. Where possible, comparisons with experimental studies of Pt-Co nanoparticles have been made.
 


Fig.1 The surface structure of Pt-Co alloy nanoparticle (Pt:Co = 3:1)

 

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Fig.2 The radial distribution function of Pt-Co alloy nanoparticle (Pt:Co = 3:1) at 298K

 
Remarks on the Use of High Performance Computing Cluster:

The HPC Cluster significantly speed up the simulations. That is particular important for large chemical system and many calculations become feasible by using HPC Cluster.

 
Email Address:
yuhang@graduate.hku.hk
 

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