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Stable High-Energy Density Super-Atom Clusters of Aluminum Hydride
Ke-yan Lian1,2, Yuan-fei Jiang1, De-hou Fei1, Wei Feng1, Ming-xing Jin1, Da-jun Ding*1, Yi Luo2,3
1.Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;2.Department of Theoretical Chemistry, Royal Institute of Technology, AlbaNova, S-106 91 Stockholm, Sweden;3.Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Tech- nology of China, Hefei 230026, China
Abstract:
With the concept of super-atom, first principles calculations propose a new type of super stable cage clusters AlnH3n that are much more energetic stable than the well established clusters, AlnHn+2. In the new clusters, the aluminum core-frame acts as a super-atom with n vertexes and 2n Al-Al edges, which allow to adsorb n hydrogen atoms at the top-site and 2n at the bridge-site. Using Al12H36 as the basic unit, stable chain structures, (Al12H36)m, have been constructed following the same connection mechanism as for (AlH3)n linear polymeric structures. Apart from high hydrogen percentage per molecule, calculations have shown that these new clusters possess large heat of formation values and their combustion heat is about 4.8 times of the methane, making them a promising high energy density material.
Key words:  High-energy density, Super-atom, First principles, Cluster of aluminum hydride
FundProject:
附件
具有高能密特性的铝团簇氢化物
连科研1,2, 姜远飞1, 费德厚1, 冯伟1, 金明星1, 丁大军*1, 罗毅2,3
1.吉林大学原子与分子物理研究所,吉林130012;2.瑞典皇家理工学院理论化学系;3.中国科学技术大学微尺度物质科学国家实验室,合肥230026
摘要:
通过第一性原理计算得到了稳定的(AlH3)n的笼形结构.(AlH3)n笼形结构中的铝团簇骨架具有n个顶角,2n条Al-Al边,吸附的氢原子中有n个位于顶位,与Al原子形成共价键,2n个位于桥位,同铝原子一起构成了Al-H-Al 的笼形骨架. 以Al12H36的笼形结构为单元得到了(Al12H36)n的链状结构,该链状结构与(AlH3)n的链状结构具有相同的链接方式. 同时Al12H36的热力学性质研究表明其可能成为一种高能密材料.
关键词:  密度泛函,铝团簇,高能密材料
DOI:10.1088/1674-0068/25/02/147-152
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