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Towards Controlled Single-Molecule Manipulation Using Real-Time Molecular Dynamics Simulation: A GPU Implementation
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DOI：10.3390/mi9060270.png)
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摘要
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Molecular electronics saw its birth with the idea to build electronic circuitry with single molecules as individual components. Even though commercial applications are still modest, it has served an important part in the study of fundamental physics at the scale of single atoms and molecules. It is now a routine procedure in many research groups around the world to connect a single molecule between two metallic leads. What is unknown is the nature of this coupling between the molecule and the leads. We have demonstrated recently (Tewari, 2018, Ph.D. Thesis) our new setup based on a scanning tunneling microscope, which can be used to controllably manipulate single molecules and atomic chains. In this article, we will present the extension of our molecular dynamic simulator attached to this system for the manipulation of single molecules in real time using a graphics processing unit (GPU). This will not only aid in controlled lift-off of single molecules, but will also provide details about changes in the molecular conformations during the manipulation. This information could serve as important input for theoretical models and for bridging the gap between the theory and experiments.
Keyword:
graphics processing unit
single-molecules
controlled manipulation
scanning tunneling microscope
molecular electronics
real-time simulation
parallel computing
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3
论文数:
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被引数:
2.9W
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Atomically Wired Molecular Junctions: Connecting a Single Organic Molecule by Chains of Metal Atoms原子连接的分子结: 通过金属原子链连接单个有机分子.png)
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