[1]吴珊,王怀谦,李嘉琪,等.铂金团簇结构与稳定性的密度泛函研究[J].华侨大学学报(自然科学版),2015,36(1):35-39.[doi:10.11830/ISSN.1000-5013.2015.01.0035]
　WU Shan,WANG Huai-qian,LI Jia-qi,et al.Density Functional Theory Study of the Structures and Relative Stabilities of Platinum Clusters[J].Journal of Huaqiao University(Natural Science),2015,36(1):35-39.[doi:10.11830/ISSN.1000-5013.2015.01.0035]
点击复制

铂金团簇结构与稳定性的密度泛函研究()
分享到：

《华侨大学学报（自然科学版）》[ISSN:1000-5013/CN:35-1079/N]

卷:
第36卷
期数:
2015年第1期
页码:
35-39
栏目:
出版日期:
2015-01-20

文章信息/Info

Title:
Density Functional Theory Study of the Structures and Relative Stabilities of Platinum Clusters
文章编号:
1000-5013(2015)01-0035-05
作者:
吴珊;  王怀谦;  李嘉琪;  李颖钰;  余逸男;  韩佳
华侨大学 工学院, 福建 泉州 362021
Author(s):
WU Shan;  WANG Huai-qian;  LI Jia-qi; LI Ying-yu;  YU Yi-nan;  HAN Jia
College of Engineering, Huaqiao University, Quanzhou 362021, China
关键词:
铂金团簇;  密度泛函理论;  几何结构;  稳定性
Keywords:
platinum cluster;  density functional theory;  geometrical structure;  stability
分类号:
O469
DOI:
10.11830/ISSN.1000-5013.2015.01.0035
文献标志码:
A
摘要:
采用随机踢球全局优化模型结合密度泛函理论系统,研究了Ptλn(2≤n≤9,λ=0,-1)团簇的几何结构等微观性质,以及这些性质随着团簇尺寸变化的关系与演化规律.通过对计算结果理论的分析发现:中性与阴性团簇的基态构型在所研究的尺寸范围内更倾向于具有低对称性的三维立体结构;体系的平均结合能均随着铂金原子个数的增多而增大,阴性团簇平均结合能比相应的中性大;所有电荷态下团簇的离解能、二阶拆分能都随着铂金原子个数的增加呈现出明显的奇偶交替现象.结果表明:阴性的奇数团簇的稳定性要强于与之相邻的偶数团簇的稳定性;相反,中性团簇下偶数团簇的稳定性比奇数团簇强.
Abstract:
Based on the combination of saunders kick global minimum stochastic search and density functional theory, the structures, relative stabilities, as well as the relationship of these properties along with the cluster size have been systematically investigated for small bare platinum clusters Ptλn(2≤n≤9, λ=0,-1). We found that, with the theoretical analysis of the calculating results: neutral and negative ground state configuration of the cluster in the size of the study in this article are more likely to have low symmetry within the framework of three-dimensional structure; the average binding energy of the system will increase with the increase in the number of platinum atoms, in addition, the average binding energy of negative clusters larger than the corresponding neutral; calculated dissociation energy and the second difference energy as a function of the cluster size exhibit a pronounced even-odd alternation phenomenon, indicating that odd-numbered clusters keep higher stability compared with their neighboring even-numbered clusters for charged platinum clusters, and the stability of even-numbered clusters is higher than that of the adjacent odd-numbered clusters for neutral platinum clusters.

参考文献/References:

[1] 李春森,曹泽星,吴玮,等.Pdn(n=2~13)团簇的密度泛函理论研究[J].高等学校化学学报,2005,26(1):116-120.
[2] 张材荣,陈宏善,王广厚.Rhn,Ptn(n=2~20)团簇基态结构的遗传算法[J].原子与分子物理学报,2004,4(1):235-239.
[3] 叶子燕.低能Pt原子及原子团簇与Pt(100)表面作用的分子动力学模拟[D].大连:大连理工大学,2001:6.
[4] 张秀荣,洪伶俐.Ptn团簇的结构和稳定性的密度泛函理论研究[J].江苏科技大学学报:自然科学版,2009,23(1):86-90.
[5] 张秀荣,崔彦娜,洪伶俐,等.M0.±6(M=Os,Ir,Pt)团簇结构与性质的密度泛函理论研究[J].分子科学学报,2009,25(2):109-115.
[6] SEBETCO A,GUVENG Z B.Energetics and structures of small clusters: PtN(N=2~21)[J].J Surf Sci,2003,525(1/2/3):66-84.
[7] TIAN Wei-quan,GE Mao-fa,SAHU R,et al.Geometrical and electronic structure of the cluster: A density functional study[J].J Phys Chem A,2004,108(17):3806-3812.
[8] XIAO Li,WANG Li-chang.Structures of platinum clusters: Planar or spherieal[J].J Phys Chem A,2004,108(41):8605-8614.
[9] BECKE A D.Density-functional thermochemistry III: The role of exact exchange[J].J Chem Phys,1993,98(7):5648-5652.
[10] SAUNDERS M.Stochastic search for isomers on a quantum mechanical surface[J].J Comput Chem,2004,25(5):621-626.

相似文献/References:

[1]陈丽梅,王怀谦,郑力新.密度泛函理论对铝铌团簇结构和性质的研究[J].华侨大学学报(自然科学版),2013,34(6):627.[doi:10.11830/ISSN.1000-5013.2013.06.0627]
　CHEN Li-mei,WANG Huai-qian,ZHENG Li-xin.DFT Study of the Structures and Properties of NbnAl Clusters[J].Journal of Huaqiao University(Natural Science),2013,34(1):627.[doi:10.11830/ISSN.1000-5013.2013.06.0627]

备注/Memo

备注/Memo:
收稿日期: 2014-03-05
通信作者: 王怀谦(1981-),男,副教授,博士,主要从事纳米金属材料电磁结构和光电子能谱理论的研究.E-mail:hqwang@hqu.edu.cn.
基金项目: 中央高校基本科研业务费, 国家自然科学基金培育计划专项项目(JB-ZR1201); 福建省高校杰出青年科研人才项目(JA13009); 福建省自然科学基金资助项目(2012J05005); 福建省新世纪优秀人才支持计划项目(2014年度)
更新日期/Last Update: 2015-01-20