Simulated Atomistic Growth of Amorphous Monolayer Carbon

JN Hu and MY Cheng and E Han and H Li and L Liu and J Chen, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 6866-6873 (2025).

DOI: 10.1021/acs.jpclett.5c01259

Amorphous monolayer carbon (AMC), a new member of the family of carbon materials, serves as a versatile platform for exploring the structure and properties of disordered systems. Experimentally, AMC can be synthesized via chemical vapor deposition, but a detailed understanding of its growth mechanism at the atomic scale remains lacking. In this study, we propose the Hybrid Potential Atomic Simulation Engine (HyPASE) framework, which simulates amorphous material growth on substrates using a hybrid potential energy surface and a fine-grid Monte Carlo sampling scheme. Applying HyPASE to AMC, our simulations uncover a three-step process in AMC growth, comprising chaining and branching, networking, and filling, which could also feature in the growth of other amorphous materials or certain crystalline materials. Moreover, we identify short linear chains, Y-shaped chains, and pentagonal rings as key species actively involved in the growth process. These findings provide a foundation for optimizing AMC synthesis. Our computational framework represents an effective approach to simulate the bottom-up growth of AMC from an atomic manufacturing perspective, and it can be further extended to investigate the growth of other amorphous materials on various substrates.

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