| 遗传算法研究Pdn（n=2-57）团簇的结构特性 |
| |
| 引用本文： | 尹红梅,段海明.遗传算法研究Pdn（n=2-57）团簇的结构特性[J].新疆大学学报(理工版),2007,24(4):418-424. |
| |
| 作者姓名： | 尹红梅 段海明 |
| |
| 作者单位： | 新疆大学物理科学与技术学院 新疆乌鲁木齐830046 |
| |
| 摘 要： | 本文利用遗传算法结合紧束缚势计算了Pdn（n=2-57）团簇的基态能量及结构．通过讨论团簇的平均束缚能Eb、二阶差分能△2E（n）和剩余能△E（n），发现团簇平均束缚能随原子数目的增加而增大，n为13、22、30、38、41、46和55为其幻数序列．并发现，Pd54为无中心原子的Ih结构，其稳定性略低于Pd55的稳定性．
|
| 关 键 词： | 遗传算法 紧束缚势 Pd团簇 |
| 文章编号： | 1000-2839（2007）04-0418-07 |
| 修稿时间： | 2007-03-06 |
Study of Structural Properties of Pdn (n=2-57) Clusters by Genetic Algorithms |
| |
| YIN Hong-mei,DUAN Hai-ming.Study of Structural Properties of Pdn (n=2-57) Clusters by Genetic Algorithms[J].Journal of Xinjiang University(Science & Engineering),2007,24(4):418-424. |
| |
| Authors: | YIN Hong-mei DUAN Hai-ming |
| |
| Affiliation: | College of Physics Science and Technology, Xinjiang University,Urumqi ,Xinjiang 830046 |
| |
| Abstract: | We performed global structural optimizations for Palladium clusters Pdn （n = 2 - 57）using a genetic algorithm （GA） coupled with a Tight-binding potential. The average bind-energy Eb, the second difference of energies △2E（n） and the excess energy △E（n） were utilized to characterize and analyze the structure of Pdn（n=2 -57） clusters. Our results show that the bind-energy of Pd. clusters increases with increasing the cluster size. The magic number geometries of Pd clusters contain 13,22,30, 38,41,46 and 55 atoms. We found that Pd54 is icosahedraon without the central atom,and its stability is little lower than that of the Pd55. |
| |
| Keywords: | genetic algorithms tight-binding potential Pd cluster |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
