Atomic Structure of Supported Metal Nano Clusters on MoS<sub>2</sub> Monolayer Using Deep Potentials
ORAL
Abstract
In nanometer clusters (NCs), the specific arrangement of metal atoms
determines the unique size-dependent functionalities of the NCs and
hence their potential applications. Here we employ a combined approach
utilizing a genetic algorithm and a deep potential (DP)
to determine the lowest energy configurations of the NCs including
metastable structures. The DP is trained using density functional
theory calculations. We discuss the strengths and shortcomings of the
DP approach compared to a standard method utilizing density
functional theory calculations.
determines the unique size-dependent functionalities of the NCs and
hence their potential applications. Here we employ a combined approach
utilizing a genetic algorithm and a deep potential (DP)
to determine the lowest energy configurations of the NCs including
metastable structures. The DP is trained using density functional
theory calculations. We discuss the strengths and shortcomings of the
DP approach compared to a standard method utilizing density
functional theory calculations.
*This work is supported by National Science Foundation (DMR-1809085)
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Presenters
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Wissam Saidi
- Mechanical Engineering and Materials Science, University of Pittsburgh
- University of Pittsburgh
- Mechanical Engineering & Materials Science, University of Pittsburgh