Structural distribution in mixed ternary noble gas and Lennard-Jones clusters

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• 作者：Xia Wup>ap>p> ; p>p>xiawu@aqtc.edu.cnp>p> ; p>p>xiawu@mail.nankai.edu.cnp> ; Cuifang Huangp>bp> ; Yan Sunp>cp> ; Genhua Wup>ap>
• 关键词：Ternary clusters ; Lennard-Jones model ; Ar&ndash ; Kr&ndash ; Xe clusters ; Structural optimization
• 刊名：Chemical Physics
• 出版年：2013
• 出版时间：29 March, 2013
• 年：2013
• 卷：415
• 期：Complete
• 页码：69-75
• 全文大小：1869 K

文摘

The geometrical structures and energies of mixed 38- and 55-atom Ar-Kr-Xe clusters are investigated. The interaction is described by ternary Lennard-Jones (TLJ) potential. The stable structures are optimized by adaptive immune optimization algorithm. Results show that in Ar₁₂Kr_mXe_n (m + n = 26) clusters, there exist amorphous and polytetrahedral configurations, and in Ar₁₃Kr_mXe_n (m + n = 42) clusters, structures are categorized into four classes, i.e., 8 Mackay icosahedra, 19 amorphous structures, 4 sixfold pancake structures, and 10 ring-like structures. Furthermore, strain energies in Ar-Kr-Xe clusters are studied to propose the possible ways of reducing strain. To investigate the potential energy surface of Ar-Kr-Xe clusters in TLJ model potential, the bond numbers of the Ar₁₂Kr₁₃Xe₁₃ cluster and A₁₂B₁₃C₁₃ TLJ model potential are compared, and the case of the former one is studied in the bond number phase diagram of the latter one.