Ab initio molecular dynamics study on Ag_n (n = 4, 5, 6)

Z. F. Liu; W. L. Yim; J. S. Tse; J. Hafner

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Ab initio molecular dynamics study on Ag_n (n = 4, 5, 6)

机译：从头开始对Ag_n的分子动力学研究（n = 4，5，6）

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Ab initio Molecular Dynamics (MD) method, based on density functional theory (DFT) with planewaves and pseudopotentials, was used to study the stability and internal motion in silver cluster Ag_n, with n = 4 - 6. Calculations on the neutral, cationic and anionic silver dimer Ag_2 show that the bond distance and vibrational frequency calculated by DFT are of good quality. Simulations of Ag_4, Ag_5, and Ag_6 in canonical ensemble reveal distinct characteristics and isomerization paths for each cluster. At a temperature of 800 K, an Ag_4 has no definite structure due to internal motion, while for Ag_5 and Ag_6 the clusters maintain the planar structure, with atomic rearrangement observed for Ag_5 but not for Ag_6. At a temperature of 200 K, Ag_4 can exist in two planar structures whilst Ag_5 is found to be stable only in the planar form. In contrast Ag_6 is stable in both planar trigonal and 3D pentagonal structures. Micro-canonical MD simulation was performed for all three clusters to obtain the vibrational density of states (DOS).

机译：使用具有平面波和伪势的密度泛函理论（DFT），从头算分子动力学（MD）方法研究了n = 4-6的银团簇Ag_n的稳定性和内部运动。阴离子银二聚体Ag_2表明，通过DFT计算得到的键距和振动频率均具有良好的质量。在规范集合中对Ag_4，Ag_5和Ag_6的仿真揭示了每个簇的不同特征和异构化路径。在800 K的温度下，由于内部运动，Ag_4没有确定的结构，而对于Ag_5和Ag_6，簇保持平面结构，对Ag_5观察到原子重排，但对Ag_6观察不到。在200 K的温度下，Ag_4可以存在于两个平面结构中，而Ag_5仅在平面形式中稳定。相反，Ag_6在平面三角形和3D五边形结构中都是稳定的。对所有三个群集执行微规范MD仿真，以获得状态的振动密度（DOS）。

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《The European physical journal, D. Atomic, molecular, and optical physics》 |2000年第1期|共10页
作者
Z. F. Liu; W. L. Yim; J. S. Tse; J. Hafner;
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正文语种 eng
中图分类分子物理学、原子物理学;
关键词
36.40.-c atomic and molecular clusters; 31.15.Qg molecular dynamics and other numerical methods; 31.15.Ar Ab initio calculations;

机译：36.40.-c原子和分子簇;31.15.Qg分子动力学和其他数值方法;31.15.Ar从头算;

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1. Ab initio molecular dynamics study on Ag_n (n = 4, 5, 6) [J] . Z. F. Liu, W. L. Yim, J. S. Tse, The European physical journal, D. Atomic, molecular, and optical physics . 2000,第1期

机译：从头开始对Ag_n的分子动力学研究（n = 4，5，6）
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Ab initio molecular dynamics study on Ag_n (n = 4, 5, 6)

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