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. |
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.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 |