Molecular Dynamics Simulation of Catenane for Moletronics Applications
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Authors
Ibrahim, Mina Gaber Wahba
Xiong, Xingguo (Advisor)
Issue Date
2023-03-24
Type
Other
Language
en_US
Keywords
Molecular Electronics , Catenane Switching , Molecular Simulation
Alternative Title
Abstract
In the field of molecular electronics, the discovery and development of new materials is crucial for the advancement of the field. One class of molecules that has recently gained attention are catenanes, which are mechanically interlocked molecules composed of multiple macrocycles. These molecules exhibit unique electronic properties due to their complex structure and mechanical bond, making them attractive candidates for use in molecular electronic devices. In this study, we propose to conduct a molecular simulation investigation to understand the electronic properties and switching behavior of [2]catenane molecules. The simulation will be based on the recent experimental work on [2]catenane-based molecular switching devices, which have shown promise for electronic applications. Using computational methods and advanced molecular models, the study will focus on investigating the mechanism of the switching behavior of [2]catenane molecules, so that it could be used for nextgeneration molecular electronics applications.