项目名称: 新型含铝团簇的结构和稳定性的理论研究
项目编号: No.21273093
项目类型: 面上项目
立项/批准年度: 2013
项目学科: 数理科学和化学
项目作者: 丁益宏
作者单位: 吉林大学
项目金额: 78万元
中文摘要: 含铝团簇在许多领域有着重要的应用。本项目一方面对以铝为中心的含铝团簇(铝氢及相关团簇)的结构和稳定性进行理论研究,并探索稳定体系的组装行为;另一方面是对一些以铝为配体的新型反传统的四配位/超配位平面分子的结构、能量及化学键进行量子化学理论研究;此外,通过对这些含铝团簇的研究,发展出能有效研究骨架-配体型团簇的结构搜索与组合计算方法。本项目将为从分子水平深入理解骨架-配体型含铝团簇的结构和稳定性并构筑新型的大尺寸团簇提供有价值的结构搜索方法及理论依据。
中文关键词: 铝氢团簇;平面四配位碳;结构;稳定性;理论研究
英文摘要: Aluminum-based clusters play important roles in various fields. One of the tasks of this project aims to theoretically investigate the structures, stabilities and assembly behavior of a series of Al-based clusters, i.e., aluminum hydrides and related species, in which Al-atoms occupies the skeleton sites. The second task is to explore the structures, energetics and chemical bonding of various non-traditional planar tetra-/hyper-coordinate centered molecules using quantum chemical methods. Finally, through the studies of the target Al-based clusters, we attempt to develop effective structural search and composite computational methods for the skeleton-ligand type of clusters. This project is expected to provide valuable structural search tools and solid theoretical support for deep understanding of the structures and stabilities of the skeleton-ligand type of clusters as well as to construct novel larger clusters.
英文关键词: aluminum hydride clusters;ptC;structure;stability;theoretical study