CAREER: From advancing of theory of chemical bonding to advanced cluster-based materials

在这项由化学系化学结构、动力学和机制（CSDM-A）项目资助的CAREER奖中，加州大学洛杉矶分校的Anastassia Alexandrova教授和她的团队正在研究亚纳米级铂和钯簇簇，掺杂其他原子，作为化学反应催化剂的潜力。催化为化学合成提供了高效、低能耗的方法，对化学工业非常重要。从事该项目的年轻研究人员将接受最先进的计算方法的深入培训。Alexandrova教授和她的研究小组将使用第一性原理计算和多尺度方法来探测小型过渡金属簇中的化学键和反应性，包括自由金属簇和与表面结合的金属簇。该项目的结果将有助于更好地理解这些小簇的任何反应性规则，指导实验人员开发改进催化剂的工作。将气相团簇的计算结果与实验结果进行比较。该计算方法在其他凝析相体系中也有应用价值。

In this CAREER award, funded by the Chemical Structure, Dynamics and Mechanisms (CSDM-A) Program of the Division of Chemistry, Professor Anastassia Alexandrova of the University of California - Los Angeles and her team are investigating the potential of sub-nano-sized clusters of platinum and palladium clusters, doped with other atoms, to be used as catalysts in chemical reactions. Catalysis is important to the chemical industry in providing efficient, low-energy methods for chemical synthesis. The young researchers working on this project will receive in-depth training in state-of-the art computational methods.Professor Alexandrova and her research group will use first-principle calculations and multi-scale methods to probe the chemical bonding and reactivity in small transition metal clusters, both free and bound to surfaces. The results from this project will help develop a better understanding of any reactivity rules for these small clusters, guiding work of experimentalists in developing improved catalysts. Computational results for gas-phase clusters will be compared with experimental results. The computational methods should find applications in other condensed-phase systems.