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

在这个由化学系化学结构，动力学和机制（CSDM-A）计划资助的职业奖中，加州-洛杉矶大学的Anastassia Alexandrova教授和她的团队正在研究亚纳米尺寸的铂和钯簇的潜力，掺杂其他原子，用作化学反应中的催化剂。 催化在化学工业中是重要的，它为化学合成提供了高效、低能耗的方法。 在这个项目中，年轻的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过渡金属簇的化学键合和反应性，包括自由和结合到表面的。 该项目的结果将有助于更好地理解这些小团簇的任何反应性规则，指导实验人员开发改进的催化剂。 气相团簇的计算结果将与实验结果进行比较。计算方法应在其他凝相系统中找到应用。

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.