| Aun Y(n=1-5)团簇的结构与稳定性研究 |
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| 引用本文： | 刘畅,金容,黄燕,魏成富,郭建军.Aun Y(n=1-5)团簇的结构与稳定性研究[J].西华大学学报(自然科学版),2011,30(5):54-56. |
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| 作者姓名： | 刘畅 金容 黄燕 魏成富 郭建军 |
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| 作者单位： | 1. 西华大学材料科学与工程学院,四川 成都,610039
2. 西华大学材料科学与工程学院,四川 成都 610039;绵阳师范学院,四川 绵阳 621000 |
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| 基金项目： | 四川省教育厅基金(10ZA060) |
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| 摘 要： | 用相对论有效原子实势(RECP)和密度泛函(B3LYP)理论,选择LANL2DZ基组研究了AunY(n=1-5)团簇的各种几何结构及稳定性.结果表明AuY、Au2Y和Au3Y团簇的基态几何构型是平面结构,Au4Y和Au5Y的基态构型是三维结构.通过计算原子平均结合能、二阶差分能量、破碎能量及能级间隙判断AunY(n=1...
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| 关 键 词： | 密度泛函理论 有效原子实势 金-钇团簇 结构 稳定性 |
Structure and Stability of Au_nY(n=1-5) Clusters |
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| LIU Chang,JIN Rong,HUANG Yan,WEI Cheng-fu,GUO Jian-jun.Structure and Stability of Au_nY(n=1-5) Clusters[J].Journal of Xihua University:Natural Science Edition,2011,30(5):54-56. |
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| Authors: | LIU Chang JIN Rong HUANG Yan WEI Cheng-fu GUO Jian-jun |
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| Affiliation: | LIU Chang1,JIN Rong1,HUANG Yan1,WEI Cheng-fu1,2,GUO Jian-jun1(1.School of Materials Science and Engineering,Xihua University,Chengdu 610039 China,2.Mianyang Normal University,Mianyang 621000 China) |
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| Abstract: | The density functional method with relativistic effective core potentials(RECP) and LANL2DZ basis set are used to investigate the possible stable geometrical configurations and relative stabilities of the lowest-lying isomers of Y-doped gold clusters,AunY(n=1-5).The results indicate that the ground-state structures of AuY,Au2Y and Au3Y clusters are planar form,and they are 3D form for Au4Y and Au5Y clusters.The stability trend for the ground-state structures of AunY(n = 1-5) clusters is analyzed in terms of... |
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| Keywords: | density functional method relativistic effective core potential Au-Y cluster structure stability |
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