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Excited state properties of transition metal complexes and clusters: A computational study

mkyng - Posted on 04 January 2017

Project Description: 

Choice of ligand can strongly affect the photophysical properties of transition metal complexes and clusters. For a better design of the complexes and clusters, the effect of ligands on the excited-state processes, as well as the information on both radiative and nonradiative processes are essential.

The current project aims to investigate the electronic structures, the origins of absorption and emission, the radiative and nonradiative decay processes for a number of transition metal complexes and clusters by a computational approach. We also aim to provide crucial information for a more delicate molecular design of luminescent transition metal complexes and clusters, especially with the wide applications in organic light-emitting diodes (OLEDs), organic solar cells and sensors.

Researcher name: 
NG Maggie
Researcher position: 
Research Associate
Researcher department: 
Department of Chemistry
Researcher email: 
mkyng@hku.hk
Research Project Details
Project Duration: 
12/2016 to 11/2017
Project Significance: 
The current project is of great importance, as it provides valuable guidance to effectively tune the photophysical properties of the transition metal complexes and clusters that can be used in a variety of applications.
Remarks: 
In this project, electronic structure calculations will be carried out with density functional theory (DFT) and time-dependent density functional theory (TDDFT) by employing the GAUSSIAN suite of programs and the ADF modelling suite for systems involving over hundred of atoms. High performance computing cluster in ITS, which comes with huge amount of CPU power, memory and disk space, is necessary for the above heavy-load calculations.