【作者】 吴迪； 张丹丹；

【Author】 Di Wu;Dan-Dan Zhang;Institute of Theoretical Chemistry,Jilin University;

【机构】 吉林大学理论化学研究所；

【摘要】 团簇是由几个到上千个原子、分子或离子通过物理或化学结合力组成的相对稳定的微观或亚微观聚集体,它在几何构型、电子结构、光学性质以及磁性方面,既不同于气态下游离的原子或分子,也不同于宏观下的液体和固体。团簇广泛应用于自然界和人类实践活动中,涉及的很多现象成为物理和化学的交汇点,因此对这些特殊性质的理论研究,不仅具有很重要的理论价值,也具有很重要的应用价值。本文研究了Be_nC（n=2–11）团簇的最低能量结构,讨论了团簇的相对稳定性,并且通过jellium模型理论分析了Be₈C的电子壳层结构,解释了Be₈C的特殊稳定性,。更多还原

【Abstract】 Over the past several decades, clusters have attracted a lot of attention and are still an active research owing to their particular structures and various properties that are observably different from those of their bulk phase, which motivate us to study more meaningful atom or molecule clusters and find more ideal cluster-assembled materials. In the present work, the lowest-lying structures of the Be_nC（n = 2–11） clusters are obtained at the B3PW91/6-311+G（d） level and various electronic properties of them are systematically investigated using the QCISD（T） method. The various evolution of the electronic properties shows the Be₈C cluster is the most stable among these clusters, which correspond better to the spherical jellium model（SJM）.更多还原