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| PtIrn0,±（n=1～5）团簇结构与稳定性的理论研究 | |
| 引用本文： | 郭文录,饶倩,张秀荣.PtIrn0,±（n=1～5）团簇结构与稳定性的理论研究[J].计算物理,2012,29(3):453-458. |
| 作者姓名： | 郭文录 饶倩 张秀荣 |
| 作者单位： | 1. 江苏科技大学生物与化学工程学院,镇江,212003 2. 江苏科技大学材料科学与工程学院,镇江,212003 3. 江苏科技大学数理学院,镇江,212003 |
| 基金项目： | 江苏省普通高校研究生科研创新计划 |
| 摘 要： | 采用密度泛函理论(DFT)中的b3lyp方法,在lanl2dz基组水平上对PtIrn0,±(n=1～5)团簇的各种可能构型进行几何参数全优化,得到它们的基态构型,并对其稳定性进行计算研究.结果表明:PtIrn0,±(n=1～5)团簇存在多种异构体,在原子数较少时均为二维平面结构,随着原子数的增加其基态结构变为三维结构;团簇的热力学稳定性随着原子个数的增加越来越好,PtIr3+团簇稳定性最好,与纯Ir团簇相比,PtIrn(n=1～5)团簇更易得到电子,非金属性增强;Ir原子对团簇的稳定性起到了主导作用. |
| 关 键 词： | PtIrn0 ±(n=1～5)团簇 结构与稳定性 密度泛函理论 |
Theoretical Study on Structure and Stability of PtIrn0,± ( n =1 ～ 5 ) Clusters |
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| GUO Wenlu , RAO Qian , ZHANG Xiurong.Theoretical Study on Structure and Stability of PtIrn0,± ( n =1 ～ 5 ) Clusters[J].Chinese Journal of Computational Physics,2012,29(3):453-458. | |
| Authors: | GUO Wenlu RAO Qian ZHANG Xiurong |
| Institution: | 1.School of Biologic and Chemical Engineering,Jiangsu University of Science and Technology,Zhenjiang 212003,China; 2.School of Materials Science and Engineering,Jiangsu University of Science and Technology,Zhenjiang 212003,China; 3.School of Mathematics and Physics,Jiangsu University of Science and Technology,Zhenjiang 212003,China) |
| Abstract: | Possible geometrical configurations of PtIrn0,±(n=1~5) clusters are optimized with density functional theory(b3lyp) at lanl2dz level.For ground state structures of PtIrn0,±(n=1~5) clusters,stability is calculated and analyzed.It shows that there are many isomerides in PtIrn0,±(n=1~5) clusters.Clusters with less atoms are two-dimensional graphic structures,while clusters with more atoms are three-dimensional graphic structures.With increase of atoms,thermodynamics stability of clusters is better.And stability of PtIr+ 3cluster is the best.Compared with pure iridium clusters,it is easier for PtIrn(n=1~5) clusters to get an electron,Nonmetallicity of PtIrn(n=1~5) clusters is stronger.iridium atoms play a dominant action in stability of PtIrn0,±(n=1~5) clusters. |
| Keywords: | PtIrn0 ±(n=1~5)clusters structures and stability density functional theory |
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