用自动实验匹配模拟数据，精准设计金纳米颗粒的原子结构。
Autonomous nanoparticle synthesis by design
- 通过实时实验数据与模拟模式比对，自动设计合成路径。
- 在同步辐射下成功制备出两种不同结构的金纳米颗粒。
- 无需先验知识，可按需生成特定原子结构材料。
可控合成具有指定原子结构的材料是技术进步的基础，但目前仍依赖反复试错的方法。纳米颗粒（NPs）因其原子排布决定其涌现性质，合成难度大，因参数众多且可调。本文提出一种自主方法，直接针对原子尺度结构的合成。该方法通过实时实验总散射（TS）和配对分布函数（PDF）数据与模拟目标图案匹配，自动设计合成协议，无需先前合成知识。我们在同步辐射装置上验证了该方法，成功合成了两种结构不同的金纳米颗粒：5纳米的十面体结构和10纳米的面心立方结构。最终，仅需指定一个模拟的散射模式（代表定制原子结构），即可按需获得合成材料及其可重复的合成协议，有望彻底变革材料设计。ScatterLab为此提供了一个通用、可推广的自主原子结构导向合成蓝图，适用于多种体系与应用。
原文摘要 · Abstract (English)
Controlled synthesis of materials with specified atomic structures underpins technological advances yet remains reliant on iterative, trial-and-error approaches. Nanoparticles (NPs), whose atomic arrangement dictates their emergent properties, are particularly challenging to synthesise due to numerous tunable parameters. Here, we introduce an autonomous approach explicitly targeting synthesis of atomic-scale structures. Our method autonomously designs synthesis protocols by matching real time experimental total scattering (TS) and pair distribution function (PDF) data to simulated target patterns, without requiring prior synthesis knowledge. We demonstrate this capability at a synchrotron, successfully synthesising two structurally distinct gold NPs: 5 nm decahedral and 10 nm face-centred cubic structures. Ultimately, specifying a simulated target scattering pattern, thus representing a bespoke atomic structure, and obtaining both the synthesised material and its reproducible synthesis protocol on demand may revolutionise materials design. Thus, ScatterLab provides a generalisable blueprint for autonomous, atomic structure-targeted synthesis across diverse systems and applications.
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