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近年来,人们对元素簇在实验和理论研究方面做了大量工作。但对于铝硼簇AlB_n的研究,仅限于实验方面,理论研究未见报道。AlB_n簇合物具有特殊的电子结构和成键特征,表现出一些特有的理化性质。AlB_n可广泛地用于增强导体和半导体材料的机械性能,还可非常有效地调节半导体材料的导电性,特别是在高温半导体材料的研究中具有重要用途。本文用从头计算方法研究了AlB_n的结构和稳定性。
In recent years, a great deal of work has been done on elemental clustering in experimental and theoretical research. However, the research on AlB_n of aluminum boron clusters is limited to experimental aspects, and no theoretical studies have been reported. AlB_n cluster has a special electronic structure and bonding characteristics, showing some unique physicochemical properties. AlB_n can be widely used to enhance the mechanical properties of conductors and semiconductor materials, and can adjust the conductivity of semiconductor materials very effectively, and is of particular use in the research of high-temperature semiconductor materials. In this paper, we study the structure and stability of AlB_n by ab initio method.