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Al2Sn(n=210)团簇结构特征和稳定性的密度泛函理论研究

吕瑾 杨丽君 王艳芳 马文瑾

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Al2Sn(n=210)团簇结构特征和稳定性的密度泛函理论研究

吕瑾, 杨丽君, 王艳芳, 马文瑾

Density functional theory study of structure characteristics and stabilities of Al2Sn(n=2-10) clusters

Lü Jin, Yang Li-Jun, Wang Yan-Fang, Ma Wen-Jin
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  • 采用密度泛函理论的B3LYP方法,在6-311G**水平 上对Al2Sn (n=210)团簇的几何结构和电子结构进行了理论计算. 讨论了铝硫二元离子混合团簇基态结构的变化规律、电荷转移和成键特征. 结果表明,在S簇中掺杂Al原子会使Sn结构发生明显改变. Al2Sn团簇基态结构是以Al2S2四元环为骨架或桥梁,分别与S原子或S簇相结合形成单环到三环的平面和立体结构. 结构中化学键键型和成键数目影响团簇的稳定性. 通过对基态结构的解离能和能量二次差分值的分析得到了Al2Sn团簇的稳定性信息.
    The geometric configurations and electronic structures of the Al2Sn (n=2-10) clusters are calculated by the B3LYP (density functional theory) method at 6-311G** level. The variations of the ground state structure, charge transfer and bonding characteristic of the aluminum-sulfur doped clusters are discussed in detail. The results show that the structures of pure Sn clusters are fundamentally changed due to the doping of the Al atoms. Our work exhibits that the all the ground states of Al2Sn clusters share the same four-member Al2S2 ring, and from single ring to three rings plane and three-dimensional structure structures are formed by inserting one S atom or S clusters. The stability of cluster structure is influenced by both the chemical bond structure and number. The stability information of Al2Sn clusters is obtained by analyzing the dissociation energies and the second-order difference energies of the ground state structures.
    • 基金项目: 国家自然科学基金青年科学基金(批准号:21301112)、教育部博士点基金(批准号:20131404120001)和山西省自然科学基金(批准号:2012011009-4,2012021020-1)资助的课题.
    • Funds: Project supported by the Young Scientists Fund of the National Natural Science Foundation of China (Grant No. 21301112), the Ph. D. Program Foundation of Ministry of Education of China (Grant No. 20131404120001), and the Natural Science Foundation of Shanxi Province, China (Grant Nos. 2012011009-4, 2012021020-1).
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    Chen M D, Liu M H, Liu J W, Jiao Y C, Zhang Q E 2002 Chin. J. Chem. Phys. 15 357 (in Chinese) [陈明旦, 刘明宏, 刘建文, 焦毓才, 张乾二 2002 化学物理学报 15 357]

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    Liang B Y, Wang X F, Andrews L 2009 J. Phys. Chem. A 113 5375

    [19]
    [20]

    Liang B Y, Wang X F, Andrews L 2009 J. Phys. Chem. A 113 3336

    [21]
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    Feng X Q, Feng X H, Jiang Z Y 2010 Acta Phys. Sin. 59 7838 (in Chinese) [冯选旗, 冯雪红, 姜振益 2010 物理学报 59 7838]

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    Guo L 2010 J. Alloys. Compd. 498 121

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出版历程
  • 收稿日期:  2014-03-26
  • 修回日期:  2014-04-18
  • 刊出日期:  2014-08-05

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