Atomically precise, ligand-protected metal nanoclusters are of great interest for their well-defined structures, intriguing physicochemical properties, and potential applications in catalysis, biology, and nanotechnology. Their structure precision provides many opportunities to correlate their geometries, stability, electronic properties, and catalytic activities by closely integrating theory and experiment. In this Account, we highlight recent theoretical advances from our efforts to understand the metal–ligand interfaces, the energy landscape, the electronic structure and optical absorption, and the catalytic applications of atomically precise metal nanoclusters. We mainly focus on gold nanoclusters.

中文翻译：

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从第一原理到原子精确金属纳米团簇的界面，稳定性，电子性质和催化活性的见解

原子精确的，配体保护的金属纳米团簇因其定义明确的结构，令人着迷的理化特性以及在催化，生物学和纳米技术中的潜在应用而备受关注。通过紧密结合理论和实验，它们的结构精密度提供了许多将其几何形状，稳定性，电子性质和催化活性相关联的机会。在本报告中，我们重点介绍了我们在理解金属-配体界面，能量格局，电子结构和光吸收以及原子精确的金属纳米团簇的催化应用方面的最新理论进展。我们主要专注于金纳米团簇。