| Au_nCd(n=1-8)团簇的结构和稳定性(英文) |
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| 引用本文： | 郭建军,郭思琪,杨继先.Au_nCd(n=1-8)团簇的结构和稳定性(英文)[J].西华大学学报(自然科学版),2011,30(6):69-72. |
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| 作者姓名： | 郭建军 郭思琪 杨继先 |
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| 作者单位： | 1. 西华大学物理与化学学院,四川成都,610039
2. 西华大学机械工程与自动化学院,四川成都,610039 |
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| 摘 要： | 系统研究了二元合金团簇AunCd(n=1-8)的结构和最低能量异构体的相对稳定性,结果表明:AunCd(n=1-8)团簇的基态几何结构为平面结构,奇数个原子的团簇比偶数个原子团簇的稳定性高,Au2Cd为幻数团簇,具有较高的稳定性。
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| 关 键 词： | 密度泛函理论 Au-Cd团簇 结构 稳定性 |
Geometry and Stability of Cd@ Au_n(n=1-8) Clusters |
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| GUO Jian-Jun,GUO Shi-qi,YANG Ji-xian.Geometry and Stability of Cd@ Au_n(n=1-8) Clusters[J].Journal of Xihua University:Natural Science Edition,2011,30(6):69-72. |
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| Authors: | GUO Jian-Jun GUO Shi-qi YANG Ji-xian |
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| Affiliation: | GUO Jian-Jun1,GUO Shi-qi2,YANG Ji-xian1(1.School of Physics and Chemistry,Xihua University,Chengdu 610039 China,2.School of Mechanical Engineering and Automation,Chengdu 610039 China) |
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| Abstract: | The geometrical configuration and relative stability of the lowest-lying isomers of cadmium-doped gold clusters,AunCd(n=1-8) are investigated.The results obtained indicate that the lowest energy structure of AunCd(n=1-8) clusters is planar.The stability trend of the AunCd cluster shows an odd-even oscillation with the even numbered clusters is more stable,and indicates that Au2Cd cluster is magic one with high chemical stability. |
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| Keywords: | density functional theory Au-Cd cluster structure stability |
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