Departament de Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, C/Martí i Franquès 1, 08028 Barcelona, Spain.
Chem Soc Rev. 2014 Jul 21;43(14):4922-39. doi: 10.1039/c3cs60421g.
Metallic nanoparticles (NPs) constitute a new class of chemical objects which are used in different fields as diverse as plasmonics, optics, catalysis, or biochemistry. The atomic structure of the NP and its size usually determine the chemical reactivity but this is often masked by the presence of capping agents, solvents, or supports. The knowledge of the structure and reactivity of isolated NPs is a requirement when aiming at designing NPs with a well-defined chemistry. Theoretical models together with efficient computational chemistry algorithms and parallel computer codes offer the opportunity to explore the chemistry of these interesting objects and to understand the effects of parameters such as size, shape and composition allowing one to derive some general trends.
金属纳米粒子 (NPs) 构成了一类新的化学物质，它们在等离子体学、光学、催化或生物化学等不同领域得到了广泛应用。纳米粒子的原子结构及其大小通常决定了其化学反应性，但这种性质常常被覆盖在其表面的配体、溶剂或载体所掩盖。当目标是设计具有明确化学性质的纳米粒子时，了解孤立纳米粒子的结构和反应性是必要的。理论模型以及高效的计算化学算法和并行计算机代码为探索这些有趣物体的化学性质并理解大小、形状和组成等参数的影响提供了机会，这使得人们可以得出一些一般趋势。
